<?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">2021-12-17T20:15:08.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="1.810631"
                        xFract="0.2500"
                        y3="1.810631"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="1.810631"
                        yFract="0.2500"
                        z3="1.81063107"
                        zFract="0.0940953"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="1.810631"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.81063107"
                        zFract="0.0940953"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.63357023"
                        zFract="0.18883023"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="1.810631"
                        xFract="0.2500"
                        y3="1.810631"
                        yFract="0.2500"
                        z3="3.63357043"
                        zFract="0.18883024"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="1.810631"
                        yFract="0.2500"
                        z3="5.45750789"
                        zFract="0.28361705"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="1.810631"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="5.4575077"
                        zFract="0.28361704"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="7.242524"
                        xFract="1.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="7.22964025"
                        zFract="0.37571164"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="1.810631"
                        xFract="0.2500"
                        y3="1.810631"
                        yFract="0.2500"
                        z3="7.22963929"
                        zFract="0.37571159"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="3.621262"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="1.810631"
                        xFract="0.2500"
                        y3="5.431893"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.431893"
                        yFract="0.7500"
                        z3="1.81063107"
                        zFract="0.0940953"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="1.810631"
                        xFract="0.2500"
                        y3="3.621262"
                        yFract="0.5000"
                        z3="1.81063107"
                        zFract="0.0940953"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="3.621262"
                        yFract="0.5000"
                        z3="3.63357023"
                        zFract="0.18883023"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="1.810631"
                        xFract="0.2500"
                        y3="5.431893"
                        yFract="0.7500"
                        z3="3.63357043"
                        zFract="0.18883024"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.431893"
                        yFract="0.7500"
                        z3="5.45750789"
                        zFract="0.28361705"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="1.810631"
                        xFract="0.2500"
                        y3="3.621262"
                        yFract="0.5000"
                        z3="5.4575077"
                        zFract="0.28361704"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="7.242524"
                        xFract="1.0000"
                        y3="3.621262"
                        yFract="0.5000"
                        z3="7.22964025"
                        zFract="0.37571164"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="1.810631"
                        xFract="0.2500"
                        y3="5.431893"
                        yFract="0.7500"
                        z3="7.22963929"
                        zFract="0.37571159"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="3.621262"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="5.431893"
                        xFract="0.7500"
                        y3="1.810631"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="3.621262"
                        xFract="0.5000"
                        y3="1.810631"
                        yFract="0.2500"
                        z3="1.81063107"
                        zFract="0.0940953"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="5.431893"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.81063107"
                        zFract="0.0940953"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="3.621262"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.63357023"
                        zFract="0.18883023"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="5.431893"
                        xFract="0.7500"
                        y3="1.810631"
                        yFract="0.2500"
                        z3="3.63357043"
                        zFract="0.18883024"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="3.621262"
                        xFract="0.5000"
                        y3="1.810631"
                        yFract="0.2500"
                        z3="5.45750789"
                        zFract="0.28361705"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="5.431893"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="5.4575077"
                        zFract="0.28361704"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="3.621262"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="7.22964025"
                        zFract="0.37571164"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="5.431893"
                        xFract="0.7500"
                        y3="1.810631"
                        yFract="0.2500"
                        z3="7.22963929"
                        zFract="0.37571159"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="3.621262"
                        xFract="0.5000"
                        y3="3.621262"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="5.431893"
                        xFract="0.7500"
                        y3="5.431893"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="3.621262"
                        xFract="0.5000"
                        y3="5.431893"
                        yFract="0.7500"
                        z3="1.81063107"
                        zFract="0.0940953"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="5.431893"
                        xFract="0.7500"
                        y3="3.621262"
                        yFract="0.5000"
                        z3="1.81063107"
                        zFract="0.0940953"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="3.621262"
                        xFract="0.5000"
                        y3="3.621262"
                        yFract="0.5000"
                        z3="3.63357023"
                        zFract="0.18883023"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="5.431893"
                        xFract="0.7500"
                        y3="5.431893"
                        yFract="0.7500"
                        z3="3.63357043"
                        zFract="0.18883024"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="3.621262"
                        xFract="0.5000"
                        y3="5.431893"
                        yFract="0.7500"
                        z3="5.45750789"
                        zFract="0.28361705"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="5.431893"
                        xFract="0.7500"
                        y3="3.621262"
                        yFract="0.5000"
                        z3="5.4575077"
                        zFract="0.28361704"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="3.621262"
                        xFract="0.5000"
                        y3="3.621262"
                        yFract="0.5000"
                        z3="7.22964025"
                        zFract="0.37571164"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="5.431893"
                        xFract="0.7500"
                        y3="5.431893"
                        yFract="0.7500"
                        z3="7.22963929"
                        zFract="0.37571159"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a35" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a39" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a34" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a27 a35" order="S"/>
                  <bond atomRefs2="a27 a38" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a30 a39" order="S"/>
                  <bond atomRefs2="a30 a38" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
               </bondArray>
               <formula concise="Cu40">
                  <atomArray count="40" elementType="Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2541.8399999999997</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s4s5;s5s6;s5s6s7;;s7s8;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s7s13s14;s13s14s15;s15s16;s6s7s10s15s16s17;;s17s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s4s6s8s23s24;s23s24s25;s6s8s10s18s25s26;s9s25s26s27;s8s10s27s28;s9s19s27s28s29;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s16s18s23s26s27s33s34;s33s34s35;s16s18s20s35s36;s19s26s27s30s35s36s37;s10s18s20s27s30s37s38;s19s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <parameterList>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">3.0000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">700.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">440.0000</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">40</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 5 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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.1">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="3.63357"
                           zFract="0.18883022"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="3.63357"
                           zFract="0.18883022"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="5.45751"
                           zFract="0.28361716"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="5.45751"
                           zFract="0.28361716"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.24252"
                           xFract="0.99999945"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="7.22964"
                           zFract="0.37571163"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="7.22964"
                           zFract="0.37571163"/>
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                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
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                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="3.63357"
                           zFract="0.18883022"/>
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                           id="a16"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="3.63357"
                           zFract="0.18883022"/>
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                           id="a17"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
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                           id="a18"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
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                           z3="5.45751"
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                           id="a19"
                           x3="7.24252"
                           xFract="0.99999945"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="7.22964"
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                           id="a20"
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                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="7.22964"
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                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
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                           z3="0.0000"
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                           id="a23"
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                           xFract="0.49999972"
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                           xFract="0.74999959"
                           y3="0.0000"
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                           zFract="0.09409524"/>
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                           y3="0.0000"
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                           id="a26"
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                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="5.45751"
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                           id="a28"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="5.45751"
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                           id="a29"
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                           xFract="0.49999972"
                           y3="0.0000"
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                           z3="7.22964"
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                           xFract="0.74999959"
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                           z3="7.22964"
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                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
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                           id="a32"
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                           xFract="0.74999959"
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                           xFract="0.49999972"
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                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s4s5;s5s6;s5s6s7;;s7s8;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s7s13s14;s13s14s15;s15s16;s6s7s10s15s16s17;;s17s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s4s6s8s23s24;s23s24s25;s6s8s10s18s25s26;s9s25s26s27;s8s10s27s28;s9s19s27s28s29;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s16s18s23s26s27s33s34;s33s34s35;s16s18s20s35s36;s19s26s27s30s35s36s37;s10s18s20s27s30s37s38;s19s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.2383"
                           xFract="0.99941678"
                           y3="7.24207"
                           yFract="0.99993731"
                           z3="3.6343"
                           zFract="0.18886815"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.80203"
                           xFract="0.24881243"
                           y3="1.80799"
                           yFract="0.24963535"
                           z3="3.62548"
                           zFract="0.18840979"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.00275"
                           xFract="0.0003797"
                           y3="1.80088"
                           yFract="0.24865365"
                           z3="5.46431"
                           zFract="0.28397054"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.82261"
                           xFract="0.25165398"
                           y3="0.01125"
                           yFract="0.00155333"
                           z3="5.44712"
                           zFract="0.28307721"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00881"
                           xFract="0.00121643"
                           y3="0.00364"
                           yFract="0.00050259"
                           z3="7.22203"
                           zFract="0.37531615"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.81938"
                           xFract="0.251208"
                           y3="1.82284"
                           yFract="0.25168574"
                           z3="7.23219"
                           zFract="0.37584415"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.01191"
                           xFract="0.00164445"
                           y3="3.60127"
                           yFract="0.49723964"
                           z3="3.64314"
                           zFract="0.18932755"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81699"
                           xFract="0.25087801"
                           y3="5.43329"
                           yFract="0.75019289"
                           z3="3.63081"
                           zFract="0.18868679"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.22714"
                           xFract="0.99787588"
                           y3="5.43239"
                           yFract="0.75006862"
                           z3="5.46695"
                           zFract="0.28410774"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.80685"
                           xFract="0.24947794"
                           y3="3.62078"
                           yFract="0.49993345"
                           z3="5.46177"
                           zFract="0.28383854"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.23008"
                           xFract="0.99828181"
                           y3="3.62468"
                           yFract="0.50047193"
                           z3="7.24043"
                           zFract="0.37627236"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.81173"
                           xFract="0.25015174"
                           y3="5.4255"
                           yFract="0.7491173"
                           z3="7.24452"
                           zFract="0.37648491"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61894"
                           xFract="0.49967939"
                           y3="0.0128"
                           yFract="0.00176734"
                           z3="3.64751"
                           zFract="0.18955466"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.4373"
                           xFract="0.75074656"
                           y3="1.80313"
                           yFract="0.24896431"
                           z3="3.64435"
                           zFract="0.18939044"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.63051"
                           xFract="0.5012769"
                           y3="1.81395"
                           yFract="0.25045827"
                           z3="5.44913"
                           zFract="0.28318167"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42266"
                           xFract="0.74872517"
                           y3="0.0123"
                           yFract="0.0016983"
                           z3="5.47918"
                           zFract="0.28474331"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62624"
                           xFract="0.50068733"
                           y3="7.23767"
                           yFract="0.99932979"
                           z3="7.22704"
                           zFract="0.37557651"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.43016"
                           xFract="0.74976072"
                           y3="1.80147"
                           yFract="0.24873511"
                           z3="7.23541"
                           zFract="0.37601148"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.61182"
                           xFract="0.49869631"
                           y3="3.60743"
                           yFract="0.49809017"
                           z3="3.6449"
                           zFract="0.18941902"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.42508"
                           xFract="0.74905931"
                           y3="5.43041"
                           yFract="0.74979524"
                           z3="3.61204"
                           zFract="0.18771134"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.61669"
                           xFract="0.49936873"
                           y3="5.41786"
                           yFract="0.74806242"
                           z3="5.45618"
                           zFract="0.28354804"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.43327"
                           xFract="0.75019013"
                           y3="3.61373"
                           yFract="0.49896003"
                           z3="5.44391"
                           zFract="0.28291039"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.62804"
                           xFract="0.50093586"
                           y3="3.6185"
                           yFract="0.49961864"
                           z3="7.23679"
                           zFract="0.3760832"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.44189"
                           xFract="0.75138032"
                           y3="5.4384"
                           yFract="0.75089844"
                           z3="7.23464"
                           zFract="0.37597147"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;s6;s6s7;s7s8;s7s8s9;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s7s13s14;s13s14s15;s5;s6s7s10s15s16;s17;s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s4s6s8s23s24;s23s24s25;s6s8s10s18s25s26;s25s26s27;s20;s19s27s28;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s16s18s23s26s27s33s34;s5s17s33s34s35;s16s18s20s29s35s36;s17s19s26s27s30s35s36s37;s10s18s20s27s30s37s38;s17s19s29s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.23408"
                           xFract="0.99883411"
                           y3="7.24155"
                           yFract="0.99986552"
                           z3="3.63506"
                           zFract="0.18890765"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.79348"
                           xFract="0.2476319"
                           y3="1.80535"
                           yFract="0.24927083"
                           z3="3.61745"
                           zFract="0.18799249"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.00551"
                           xFract="0.00076078"
                           y3="1.79121"
                           yFract="0.24731848"
                           z3="5.47117"
                           zFract="0.28432705"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.83451"
                           xFract="0.25329706"
                           y3="0.02235"
                           yFract="0.00308594"
                           z3="5.43689"
                           zFract="0.28254557"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01767"
                           xFract="0.00243976"
                           y3="0.00727"
                           yFract="0.00100379"
                           z3="7.21444"
                           zFract="0.37492171"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.82811"
                           xFract="0.25241339"
                           y3="1.8350"
                           yFract="0.25336471"
                           z3="7.23468"
                           zFract="0.37597355"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.02373"
                           xFract="0.00327648"
                           y3="3.58148"
                           yFract="0.49450716"
                           z3="3.65265"
                           zFract="0.18982177"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.82327"
                           xFract="0.25174511"
                           y3="5.43467"
                           yFract="0.75038343"
                           z3="3.6281"
                           zFract="0.18854595"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.21188"
                           xFract="0.99576888"
                           y3="5.43291"
                           yFract="0.75014042"
                           z3="5.4763"
                           zFract="0.28459364"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.80305"
                           xFract="0.24895327"
                           y3="3.62031"
                           yFract="0.49986855"
                           z3="5.46609"
                           zFract="0.28406305"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.21767"
                           xFract="0.99656832"
                           y3="3.62805"
                           yFract="0.50093724"
                           z3="7.25112"
                           zFract="0.3768279"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.81282"
                           xFract="0.25030224"
                           y3="5.41914"
                           yFract="0.74823915"
                           z3="7.25924"
                           zFract="0.37724989"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61668"
                           xFract="0.49936735"
                           y3="0.02548"
                           yFract="0.00351811"
                           z3="3.66133"
                           zFract="0.19027286"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.4427"
                           xFract="0.75149216"
                           y3="1.79565"
                           yFract="0.24793152"
                           z3="3.65501"
                           zFract="0.18994442"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.63965"
                           xFract="0.50253889"
                           y3="1.81729"
                           yFract="0.25091943"
                           z3="5.44091"
                           zFract="0.28275449"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41348"
                           xFract="0.74745765"
                           y3="0.02442"
                           yFract="0.00337175"
                           z3="5.50068"
                           zFract="0.28586063"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63112"
                           xFract="0.50136113"
                           y3="7.23282"
                           yFract="0.99866014"
                           z3="7.2244"
                           zFract="0.37543931"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.42843"
                           xFract="0.74952185"
                           y3="1.79239"
                           yFract="0.2474814"
                           z3="7.24115"
                           zFract="0.37630978"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.60244"
                           xFract="0.49740118"
                           y3="3.59368"
                           yFract="0.49619166"
                           z3="3.6561"
                           zFract="0.19000106"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.41832"
                           xFract="0.74812593"
                           y3="5.42893"
                           yFract="0.74959089"
                           z3="3.59072"
                           zFract="0.18660338"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.6122"
                           xFract="0.49874878"
                           y3="5.40391"
                           yFract="0.74613629"
                           z3="5.45492"
                           zFract="0.28348256"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.43467"
                           xFract="0.75038343"
                           y3="3.60626"
                           yFract="0.49792862"
                           z3="5.43045"
                           zFract="0.2822109"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.63485"
                           xFract="0.50187614"
                           y3="3.61576"
                           yFract="0.49924032"
                           z3="7.24384"
                           zFract="0.37644958"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.4518"
                           xFract="0.75274863"
                           y3="5.44485"
                           yFract="0.75178902"
                           z3="7.23957"
                           zFract="0.37622767"/>
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                     <bond atomRefs2="a1 a2" order="S"/>
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                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
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                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
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                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
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                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;s6;s6s7;s7s8;s7s8s9;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s7s13s14;s13s14s15;s5;s6s7s10s15s16;s17;s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s4s6s8s23s24;s23s24s25;s6s8s10s18s25s26;s25s26s27;s20;s19s27s28;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s16s18s23s26s27s33s34;s5s17s33s34s35;s16s18s20s29s35s36;s17s19s26s27s30s35s36s37;s10s18s20s27s30s37s38;s17s19s29s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.22987"
                           xFract="0.99825282"
                           y3="7.24091"
                           yFract="0.99977715"
                           z3="3.6359"
                           zFract="0.1889513"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.78504"
                           xFract="0.24646656"
                           y3="1.80269"
                           yFract="0.24890356"
                           z3="3.60951"
                           zFract="0.18757986"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.00829"
                           xFract="0.00114463"
                           y3="1.78169"
                           yFract="0.24600402"
                           z3="5.47809"
                           zFract="0.28468667"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.84624"
                           xFract="0.25491666"
                           y3="0.03321"
                           yFract="0.00458542"
                           z3="5.42694"
                           zFract="0.28202849"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02663"
                           xFract="0.00367689"
                           y3="0.01086"
                           yFract="0.00149948"
                           z3="7.20692"
                           zFract="0.37453091"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.83682"
                           xFract="0.253616"
                           y3="1.84707"
                           yFract="0.25503126"
                           z3="7.23708"
                           zFract="0.37609827"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.03536"
                           xFract="0.00488228"
                           y3="3.56206"
                           yFract="0.49182578"
                           z3="3.66201"
                           zFract="0.19030819"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.82939"
                           xFract="0.25259012"
                           y3="5.43603"
                           yFract="0.75057121"
                           z3="3.62547"
                           zFract="0.18840928"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.19687"
                           xFract="0.9936964"
                           y3="5.43344"
                           yFract="0.7502136"
                           z3="5.48543"
                           zFract="0.28506811"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.7992"
                           xFract="0.24842168"
                           y3="3.61987"
                           yFract="0.4998078"
                           z3="5.47053"
                           zFract="0.28429379"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.20533"
                           xFract="0.9948645"
                           y3="3.63132"
                           yFract="0.50138874"
                           z3="7.26163"
                           zFract="0.37737409"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.81388"
                           xFract="0.2504486"
                           y3="5.41284"
                           yFract="0.74736929"
                           z3="7.2737"
                           zFract="0.37800135"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61454"
                           xFract="0.49907187"
                           y3="0.03793"
                           yFract="0.00523712"
                           z3="3.67487"
                           zFract="0.19097651"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.44809"
                           xFract="0.75223638"
                           y3="1.78824"
                           yFract="0.2469084"
                           z3="3.66541"
                           zFract="0.19048489"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.64856"
                           xFract="0.50376913"
                           y3="1.82069"
                           yFract="0.25138888"
                           z3="5.43298"
                           zFract="0.28234238"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.40445"
                           xFract="0.74621085"
                           y3="0.03619"
                           yFract="0.00499688"
                           z3="5.52181"
                           zFract="0.28695872"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63578"
                           xFract="0.50200455"
                           y3="7.22796"
                           yFract="0.9979891"
                           z3="7.22177"
                           zFract="0.37530264"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.42672"
                           xFract="0.74928575"
                           y3="1.7835"
                           yFract="0.24625393"
                           z3="7.2469"
                           zFract="0.3766086"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.59317"
                           xFract="0.49612124"
                           y3="3.5801"
                           yFract="0.49431662"
                           z3="3.66702"
                           zFract="0.19056856"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.41162"
                           xFract="0.74720084"
                           y3="5.42745"
                           yFract="0.74938654"
                           z3="3.56981"
                           zFract="0.18551672"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.60784"
                           xFract="0.49814678"
                           y3="5.39014"
                           yFract="0.74423502"
                           z3="5.45376"
                           zFract="0.28342228"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.4361"
                           xFract="0.75058087"
                           y3="3.59895"
                           yFract="0.49691931"
                           z3="5.41727"
                           zFract="0.28152596"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.64174"
                           xFract="0.50282747"
                           y3="3.61307"
                           yFract="0.4988689"
                           z3="7.25076"
                           zFract="0.3768092"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.46154"
                           xFract="0.75409346"
                           y3="5.4512"
                           yFract="0.75266578"
                           z3="7.24444"
                           zFract="0.37648076"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;s6;s6s7;s7s8;s7s8s9;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s7s13s14;s13s14s15;s5;s6s7s10s15s16;s17;s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s4s6s8s23s24;s23s24s25;s6s8s10s18s25s26;s25s26s27;s20;s19s27s28;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s16s18s23s26s27s33s34;s5s17s33s34s35;s16s18s20s29s35s36;s17s19s26s27s30s35s36s37;s10s18s20s27s30s37s38;s17s19s29s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.22566"
                           xFract="0.99767153"
                           y3="7.24008"
                           yFract="0.99966255"
                           z3="3.63684"
                           zFract="0.18900015"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.77679"
                           xFract="0.24532746"
                           y3="1.8000"
                           yFract="0.24853214"
                           z3="3.60172"
                           zFract="0.18717503"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.0111"
                           xFract="0.00153261"
                           y3="1.7724"
                           yFract="0.24472132"
                           z3="5.48508"
                           zFract="0.28504992"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.85771"
                           xFract="0.25650036"
                           y3="0.0437"
                           yFract="0.00603381"
                           z3="5.41738"
                           zFract="0.28153167"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03577"
                           xFract="0.00493889"
                           y3="0.01439"
                           yFract="0.00198688"
                           z3="7.19956"
                           zFract="0.37414842"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.8455"
                           xFract="0.25481448"
                           y3="1.85899"
                           yFract="0.25667709"
                           z3="7.23941"
                           zFract="0.37621936"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.04673"
                           xFract="0.00645217"
                           y3="3.54319"
                           yFract="0.48922033"
                           z3="3.67118"
                           zFract="0.19078474"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.83529"
                           xFract="0.25340475"
                           y3="5.43736"
                           yFract="0.75075485"
                           z3="3.62298"
                           zFract="0.18827987"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.18223"
                           xFract="0.991675"
                           y3="5.43399"
                           yFract="0.75028954"
                           z3="5.49423"
                           zFract="0.28552543"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.79528"
                           xFract="0.24788044"
                           y3="3.61945"
                           yFract="0.49974981"
                           z3="5.47512"
                           zFract="0.28453232"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.19308"
                           xFract="0.9931731"
                           y3="3.63443"
                           yFract="0.50181815"
                           z3="7.27194"
                           zFract="0.37790988"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.81491"
                           xFract="0.25059082"
                           y3="5.40661"
                           yFract="0.74650909"
                           z3="7.28783"
                           zFract="0.37873566"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61259"
                           xFract="0.49880263"
                           y3="0.05005"
                           yFract="0.00691057"
                           z3="3.6880"
                           zFract="0.19165885"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.45346"
                           xFract="0.75297783"
                           y3="1.78091"
                           yFract="0.24589632"
                           z3="3.67543"
                           zFract="0.19100561"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.65715"
                           xFract="0.50495518"
                           y3="1.82416"
                           yFract="0.251868"
                           z3="5.42549"
                           zFract="0.28195314"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.39563"
                           xFract="0.74499304"
                           y3="0.04744"
                           yFract="0.0065502"
                           z3="5.54239"
                           zFract="0.28802822"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.64013"
                           xFract="0.50260517"
                           y3="7.2231"
                           yFract="0.99731806"
                           z3="7.2192"
                           zFract="0.37516908"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.42504"
                           xFract="0.74905378"
                           y3="1.77489"
                           yFract="0.24506512"
                           z3="7.2527"
                           zFract="0.37691001"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.58405"
                           xFract="0.49486201"
                           y3="3.56676"
                           yFract="0.49247472"
                           z3="3.67754"
                           zFract="0.19111526"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.40503"
                           xFract="0.74629093"
                           y3="5.42596"
                           yFract="0.74918081"
                           z3="3.54951"
                           zFract="0.18446177"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.60368"
                           xFract="0.49757239"
                           y3="5.3766"
                           yFract="0.74236551"
                           z3="5.45273"
                           zFract="0.28336875"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.4376"
                           xFract="0.75078798"
                           y3="3.59184"
                           yFract="0.4959376"
                           z3="5.40446"
                           zFract="0.28086024"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.64874"
                           xFract="0.50379398"
                           y3="3.61047"
                           yFract="0.49850991"
                           z3="7.2575"
                           zFract="0.37715946"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.4710"
                           xFract="0.75539964"
                           y3="5.45741"
                           yFract="0.75352322"
                           z3="7.24925"
                           zFract="0.37673072"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;s6;s6s7;s7s8;s7s8s9;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s7s13s14;s13s14s15;s5;s6s7s10s15s16;s17;s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s4s6s8s23s24;s23s24s25;s6s8s10s18s25s26;s25s26s27;s20;s19s27s28;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s16s18s23s26s27s33s34;s5s17s33s34s35;s16s18s20s29s35s36;s17s19s26s27s30s35s36s37;s10s18s20s27s30s37s38;s17s19s29s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.22148"
                           xFract="0.99709438"
                           y3="7.2390"
                           yFract="0.99951343"
                           z3="3.63791"
                           zFract="0.18905576"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.76878"
                           xFract="0.24422149"
                           y3="1.79724"
                           yFract="0.24815106"
                           z3="3.59411"
                           zFract="0.18677955"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.01395"
                           xFract="0.00192612"
                           y3="1.76341"
                           yFract="0.24348004"
                           z3="5.49215"
                           zFract="0.28541734"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.86885"
                           xFract="0.2580385"
                           y3="0.05374"
                           yFract="0.00742007"
                           z3="5.40834"
                           zFract="0.28106188"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04512"
                           xFract="0.00622987"
                           y3="0.01783"
                           yFract="0.00246185"
                           z3="7.19241"
                           zFract="0.37377685"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.85414"
                           xFract="0.25600744"
                           y3="1.87072"
                           yFract="0.25829669"
                           z3="7.24166"
                           zFract="0.37633629"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.05773"
                           xFract="0.00797098"
                           y3="3.52502"
                           yFract="0.48671154"
                           z3="3.68009"
                           zFract="0.19124778"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.84092"
                           xFract="0.25418211"
                           y3="5.43866"
                           yFract="0.75093434"
                           z3="3.62065"
                           zFract="0.18815879"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.16805"
                           xFract="0.98971712"
                           y3="5.43456"
                           yFract="0.75036824"
                           z3="5.50258"
                           zFract="0.28595937"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.79127"
                           xFract="0.24732676"
                           y3="3.61908"
                           yFract="0.49969872"
                           z3="5.47989"
                           zFract="0.28478021"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.18094"
                           xFract="0.99149689"
                           y3="3.63736"
                           yFract="0.50222271"
                           z3="7.28201"
                           zFract="0.3784332"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.81589"
                           xFract="0.25072613"
                           y3="5.40047"
                           yFract="0.74566132"
                           z3="7.30157"
                           zFract="0.3794497"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61088"
                           xFract="0.49856652"
                           y3="0.06172"
                           yFract="0.00852189"
                           z3="3.70058"
                           zFract="0.19231261"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.45882"
                           xFract="0.7537179"
                           y3="1.77368"
                           yFract="0.24489805"
                           z3="3.68494"
                           zFract="0.19149983"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.66531"
                           xFract="0.50608186"
                           y3="1.82775"
                           yFract="0.25236368"
                           z3="5.41859"
                           zFract="0.28159456"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.38712"
                           xFract="0.74381804"
                           y3="0.05801"
                           yFract="0.00800964"
                           z3="5.56225"
                           zFract="0.28906031"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.64403"
                           xFract="0.50314366"
                           y3="7.2182"
                           yFract="0.9966415"
                           z3="7.21674"
                           zFract="0.37504124"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.42341"
                           xFract="0.74882872"
                           y3="1.76666"
                           yFract="0.24392877"
                           z3="7.25861"
                           zFract="0.37721715"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.57511"
                           xFract="0.49362764"
                           y3="3.55373"
                           yFract="0.49067563"
                           z3="3.68751"
                           zFract="0.19163338"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.39855"
                           xFract="0.74539622"
                           y3="5.42447"
                           yFract="0.74897508"
                           z3="3.52998"
                           zFract="0.18344683"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.59977"
                           xFract="0.49703253"
                           y3="5.36338"
                           yFract="0.74054018"
                           z3="5.45186"
                           zFract="0.28332354"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.43918"
                           xFract="0.75100614"
                           y3="3.58502"
                           yFract="0.49499594"
                           z3="5.39211"
                           zFract="0.28021844"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.6559"
                           xFract="0.50478259"
                           y3="3.60797"
                           yFract="0.49816473"
                           z3="7.26406"
                           zFract="0.37750037"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.4801"
                           xFract="0.7566561"
                           y3="5.46346"
                           yFract="0.75435856"
                           z3="7.25405"
                           zFract="0.37698017"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;s6;s6s7;s7s8;s7s8s9;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s7s13s14;s13s14s15;s5;s6s7s10s15s16;s17;s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s4s6s8s23s24;s23s24s25;s6s8s10s18s25s26;s25s26s27;s20;s19s27s28;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s16s18s23s26s27s33s34;s5s17s33s34s35;s16s18s20s29s35s36;s17s19s26s27s30s35s36s37;s10s18s20s27s30s37s38;s17s19s29s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.21733"
                           xFract="0.99652138"
                           y3="7.23763"
                           yFract="0.99932427"
                           z3="3.63914"
                           zFract="0.18911968"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.76107"
                           xFract="0.24315694"
                           y3="1.79438"
                           yFract="0.24775617"
                           z3="3.58671"
                           zFract="0.18639499"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.01684"
                           xFract="0.00232516"
                           y3="1.75479"
                           yFract="0.24228984"
                           z3="5.4993"
                           zFract="0.28578891"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.87958"
                           xFract="0.25952002"
                           y3="0.06326"
                           yFract="0.00873452"
                           z3="5.39992"
                           zFract="0.28062431"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.05475"
                           xFract="0.00755952"
                           y3="0.02114"
                           yFract="0.00291887"
                           z3="7.18554"
                           zFract="0.37341983"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.86274"
                           xFract="0.25719487"
                           y3="1.88223"
                           yFract="0.25988592"
                           z3="7.24383"
                           zFract="0.37644906"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.06829"
                           xFract="0.00942903"
                           y3="3.50771"
                           yFract="0.48432149"
                           z3="3.6887"
                           zFract="0.19169523"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.84622"
                           xFract="0.25491389"
                           y3="5.4399"
                           yFract="0.75110555"
                           z3="3.61852"
                           zFract="0.1880481"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.15442"
                           xFract="0.98783518"
                           y3="5.43515"
                           yFract="0.75044971"
                           z3="5.51039"
                           zFract="0.28636524"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.78715"
                           xFract="0.2467579"
                           y3="3.61877"
                           yFract="0.49965592"
                           z3="5.48488"
                           zFract="0.28503953"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.16894"
                           xFract="0.98984001"
                           y3="3.64004"
                           yFract="0.50259274"
                           z3="7.29182"
                           zFract="0.37894301"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.81683"
                           xFract="0.25085592"
                           y3="5.3944"
                           yFract="0.74482321"
                           z3="7.31486"
                           zFract="0.38014036"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6095"
                           xFract="0.49837598"
                           y3="0.07285"
                           yFract="0.01005865"
                           z3="3.71249"
                           zFract="0.19293155"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.46417"
                           xFract="0.7544566"
                           y3="1.76655"
                           yFract="0.24391359"
                           z3="3.69385"
                           zFract="0.19196286"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.67296"
                           xFract="0.50713812"
                           y3="1.83147"
                           yFract="0.25287731"
                           z3="5.41242"
                           zFract="0.28127391"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.3790"
                           xFract="0.74269688"
                           y3="0.06778"
                           yFract="0.00935862"
                           z3="5.58123"
                           zFract="0.29004667"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.64736"
                           xFract="0.50360344"
                           y3="7.21327"
                           yFract="0.9959608"
                           z3="7.21445"
                           zFract="0.37492223"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.42183"
                           xFract="0.74861057"
                           y3="1.75889"
                           yFract="0.24285594"
                           z3="7.26471"
                           zFract="0.37753415"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.56638"
                           xFract="0.49242226"
                           y3="3.5411"
                           yFract="0.48893176"
                           z3="3.69682"
                           zFract="0.19211721"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.39223"
                           xFract="0.74452359"
                           y3="5.42295"
                           yFract="0.74876521"
                           z3="3.5114"
                           zFract="0.18248126"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.59616"
                           xFract="0.49653408"
                           y3="5.35052"
                           yFract="0.73876455"
                           z3="5.45118"
                           zFract="0.2832882"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.44088"
                           xFract="0.75124087"
                           y3="3.57854"
                           yFract="0.49410123"
                           z3="5.38031"
                           zFract="0.27960521"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.66325"
                           xFract="0.50579743"
                           y3="3.6056"
                           yFract="0.49783749"
                           z3="7.27041"
                           zFract="0.37783037"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.48877"
                           xFract="0.7578532"
                           y3="5.46934"
                           yFract="0.75517044"
                           z3="7.25889"
                           zFract="0.3772317"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;s6;s6s7;s7s8;s7s8s9;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s7s13s14;s13s14s15;s5;s6s7s10s15s16;s17;s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s4s6s8s23s24;s23s24s25;s6s8s10s18s25s26;s25s26s27;s20;s19s27s28;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s16s18s23s26s27s33s34;s5s17s33s34s35;s16s18s20s29s35s36;s17s19s26s27s30s35s36s37;s10s18s20s27s30s37s38;s17s19s29s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.21321"
                           xFract="0.99595252"
                           y3="7.2359"
                           yFract="0.9990854"
                           z3="3.64055"
                           zFract="0.18919296"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.75373"
                           xFract="0.24214348"
                           y3="1.79136"
                           yFract="0.24733919"
                           z3="3.57953"
                           zFract="0.18602185"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.01979"
                           xFract="0.00273247"
                           y3="1.7466"
                           yFract="0.24115902"
                           z3="5.50653"
                           zFract="0.28616464"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.88983"
                           xFract="0.26093528"
                           y3="0.07219"
                           yFract="0.00996752"
                           z3="5.39221"
                           zFract="0.28022363"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.06472"
                           xFract="0.00893611"
                           y3="0.02431"
                           yFract="0.00335656"
                           z3="7.17901"
                           zFract="0.37308048"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.8713"
                           xFract="0.25837678"
                           y3="1.89351"
                           yFract="0.26144339"
                           z3="7.24594"
                           zFract="0.37655871"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.07834"
                           xFract="0.01081667"
                           y3="3.49136"
                           yFract="0.48206399"
                           z3="3.6970"
                           zFract="0.19212656"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.85117"
                           xFract="0.25559736"
                           y3="5.4411"
                           yFract="0.75127124"
                           z3="3.61661"
                           zFract="0.18794884"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.14142"
                           xFract="0.98604023"
                           y3="5.43575"
                           yFract="0.75053255"
                           z3="5.51757"
                           zFract="0.28673837"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.7829"
                           xFract="0.24617109"
                           y3="3.61854"
                           yFract="0.49962416"
                           z3="5.49014"
                           zFract="0.28531288"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.15707"
                           xFract="0.98820107"
                           y3="3.64244"
                           yFract="0.50292412"
                           z3="7.30135"
                           zFract="0.37943827"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.8177"
                           xFract="0.25097604"
                           y3="5.3884"
                           yFract="0.74399477"
                           z3="7.32769"
                           zFract="0.38080711"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.60852"
                           xFract="0.49824067"
                           y3="0.08336"
                           yFract="0.0115098"
                           z3="3.72361"
                           zFract="0.19350944"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.46953"
                           xFract="0.75519667"
                           y3="1.75953"
                           yFract="0.24294431"
                           z3="3.70206"
                           zFract="0.19238952"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.68001"
                           xFract="0.50811154"
                           y3="1.83535"
                           yFract="0.25341304"
                           z3="5.40714"
                           zFract="0.28099952"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.37136"
                           xFract="0.741642"
                           y3="0.07662"
                           yFract="0.01057918"
                           z3="5.59917"
                           zFract="0.29097898"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.65002"
                           xFract="0.50397072"
                           y3="7.20828"
                           yFract="0.99527181"
                           z3="7.21239"
                           zFract="0.37481517"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.42031"
                           xFract="0.7484007"
                           y3="1.75166"
                           yFract="0.24185767"
                           z3="7.27108"
                           zFract="0.37786519"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.55786"
                           xFract="0.49124587"
                           y3="3.52891"
                           yFract="0.48724864"
                           z3="3.70537"
                           zFract="0.19256154"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.38606"
                           xFract="0.74367168"
                           y3="5.4214"
                           yFract="0.7485512"
                           z3="3.49387"
                           zFract="0.18157026"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.59288"
                           xFract="0.4960812"
                           y3="5.33808"
                           yFract="0.73704692"
                           z3="5.45071"
                           zFract="0.28326378"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.44273"
                           xFract="0.7514963"
                           y3="3.57245"
                           yFract="0.49326036"
                           z3="5.36911"
                           zFract="0.27902317"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.67086"
                           xFract="0.50684817"
                           y3="3.60338"
                           yFract="0.49753097"
                           z3="7.27655"
                           zFract="0.37814946"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.49695"
                           xFract="0.75898264"
                           y3="5.47503"
                           yFract="0.75595607"
                           z3="7.2638"
                           zFract="0.37748686"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
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                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;s6;s6s7;s7s8;s7s8s9;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s7s14;s13s14s15;s5;s6s7s10s15s16;s17;s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s4s6s8s23s24;s23s24s25;s6s8s10s18s25s26;s25s26s27;s20;s19s27s28;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s16s18s23s26s27s33s34;s5s17s33s34s35;s16s18s20s29s35s36;s17s19s26s27s30s35s36s37;s10s18s20s27s30s37s38;s17s19s29s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.20914"
                           xFract="0.99539056"
                           y3="7.23376"
                           yFract="0.99878992"
                           z3="3.64216"
                           zFract="0.18927663"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.74681"
                           xFract="0.24118802"
                           y3="1.78814"
                           yFract="0.24689459"
                           z3="3.57259"
                           zFract="0.18566119"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.0228"
                           xFract="0.00314807"
                           y3="1.7389"
                           yFract="0.24009586"
                           z3="5.51384"
                           zFract="0.28654453"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.89955"
                           xFract="0.26227735"
                           y3="0.0805"
                           yFract="0.01111491"
                           z3="5.3853"
                           zFract="0.27986453"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.07509"
                           xFract="0.01036793"
                           y3="0.02729"
                           yFract="0.00376802"
                           z3="7.17289"
                           zFract="0.37276243"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.87983"
                           xFract="0.25955454"
                           y3="1.90453"
                           yFract="0.26296496"
                           z3="7.24799"
                           zFract="0.37666524"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.08782"
                           xFract="0.01212561"
                           y3="3.47611"
                           yFract="0.47995837"
                           z3="3.70494"
                           zFract="0.19253919"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.85574"
                           xFract="0.25622835"
                           y3="5.44224"
                           yFract="0.75142865"
                           z3="3.61494"
                           zFract="0.18786205"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.12908"
                           xFract="0.9843364"
                           y3="5.43634"
                           yFract="0.75061401"
                           z3="5.52403"
                           zFract="0.28707409"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.77849"
                           xFract="0.24556218"
                           y3="3.61839"
                           yFract="0.49960345"
                           z3="5.49569"
                           zFract="0.28560131"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.14533"
                           xFract="0.98658009"
                           y3="3.64453"
                           yFract="0.50321269"
                           z3="7.31059"
                           zFract="0.37991846"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.81852"
                           xFract="0.25108926"
                           y3="5.38244"
                           yFract="0.74317186"
                           z3="7.34003"
                           zFract="0.3814484"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.60801"
                           xFract="0.49817025"
                           y3="0.09316"
                           yFract="0.01286292"
                           z3="3.73383"
                           zFract="0.19404055"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.47491"
                           xFract="0.7559395"
                           y3="1.7526"
                           yFract="0.24198746"
                           z3="3.70952"
                           zFract="0.19277721"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.68639"
                           xFract="0.50899245"
                           y3="1.83941"
                           yFract="0.25397361"
                           z3="5.40289"
                           zFract="0.28077865"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.36428"
                           xFract="0.74066444"
                           y3="0.08443"
                           yFract="0.01165754"
                           z3="5.61595"
                           zFract="0.29185101"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.65187"
                           xFract="0.50422615"
                           y3="7.2032"
                           yFract="0.9945704"
                           z3="7.21063"
                           zFract="0.37472371"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.41886"
                           xFract="0.74820049"
                           y3="1.74505"
                           yFract="0.24094501"
                           z3="7.27781"
                           zFract="0.37821494"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.54956"
                           xFract="0.49009986"
                           y3="3.51723"
                           yFract="0.48563595"
                           z3="3.71307"
                           zFract="0.19296169"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.38006"
                           xFract="0.74284324"
                           y3="5.4198"
                           yFract="0.74833028"
                           z3="3.47753"
                           zFract="0.18072109"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.58997"
                           xFract="0.49567941"
                           y3="5.3261"
                           yFract="0.7353928"
                           z3="5.45047"
                           zFract="0.2832513"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.44475"
                           xFract="0.75177521"
                           y3="3.56681"
                           yFract="0.49248163"
                           z3="5.35858"
                           zFract="0.27847594"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.67878"
                           xFract="0.50794171"
                           y3="3.60134"
                           yFract="0.4972493"
                           z3="7.28247"
                           zFract="0.37845711"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.50456"
                           xFract="0.76003338"
                           y3="5.48055"
                           yFract="0.75671824"
                           z3="7.26885"
                           zFract="0.3777493"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;s6;s6s7;s7s8;s7s8s9;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s7s14;s13s14s15;s5;s6s7s10s15s16;s17;s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s4s6s8s23s24;s23s24s25;s6s8s10s18s25s26;s25s26s27;s20;s19s27s28;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s16s18s23s26s27s34;s5s33s34s35;s16s18s20s29s35s36;s17s19s26s27s30s35s36s37;s10s18s20s27s30s37s38;s17s19s29s37s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.20513"
                           xFract="0.99483688"
                           y3="7.23117"
                           yFract="0.99843231"
                           z3="3.6440"
                           zFract="0.18937225"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.74039"
                           xFract="0.24030159"
                           y3="1.78464"
                           yFract="0.24641133"
                           z3="3.5659"
                           zFract="0.18531353"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.02589"
                           xFract="0.00357472"
                           y3="1.73174"
                           yFract="0.23910725"
                           z3="5.52123"
                           zFract="0.28692858"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.90866"
                           xFract="0.2635352"
                           y3="0.08815"
                           yFract="0.01217117"
                           z3="5.37928"
                           zFract="0.27955168"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.08594"
                           xFract="0.01186603"
                           y3="0.03005"
                           yFract="0.00414911"
                           z3="7.16723"
                           zFract="0.37246829"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.88833"
                           xFract="0.26072817"
                           y3="1.91527"
                           yFract="0.26444786"
                           z3="7.25002"
                           zFract="0.37677074"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.09666"
                           xFract="0.01334618"
                           y3="3.46202"
                           yFract="0.47801291"
                           z3="3.71252"
                           zFract="0.19293311"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.8599"
                           xFract="0.25680274"
                           y3="5.44333"
                           yFract="0.75157915"
                           z3="3.61352"
                           zFract="0.18778825"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.11746"
                           xFract="0.98273199"
                           y3="5.43691"
                           yFract="0.75069271"
                           z3="5.52971"
                           zFract="0.28736927"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.7739"
                           xFract="0.24492843"
                           y3="3.61837"
                           yFract="0.49960069"
                           z3="5.5016"
                           zFract="0.28590844"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.13372"
                           xFract="0.98497706"
                           y3="3.64626"
                           yFract="0.50345156"
                           z3="7.31955"
                           zFract="0.38038409"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.81928"
                           xFract="0.2511942"
                           y3="5.37649"
                           yFract="0.74235032"
                           z3="7.3519"
                           zFract="0.38206526"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.60805"
                           xFract="0.49817577"
                           y3="0.10218"
                           yFract="0.01410834"
                           z3="3.74304"
                           zFract="0.19451918"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.48032"
                           xFract="0.75668648"
                           y3="1.74576"
                           yFract="0.24104304"
                           z3="3.71614"
                           zFract="0.19312124"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.69204"
                           xFract="0.50977256"
                           y3="1.84366"
                           yFract="0.25456043"
                           z3="5.39981"
                           zFract="0.28061859"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.35784"
                           xFract="0.73977525"
                           y3="0.09111"
                           yFract="0.01257987"
                           z3="5.63144"
                           zFract="0.29265599"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.65279"
                           xFract="0.50435318"
                           y3="7.19799"
                           yFract="0.99385104"
                           z3="7.20924"
                           zFract="0.37465148"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.41749"
                           xFract="0.74801133"
                           y3="1.73912"
                           yFract="0.24012623"
                           z3="7.2850"
                           zFract="0.37858859"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.54146"
                           xFract="0.48898147"
                           y3="3.50611"
                           yFract="0.48410057"
                           z3="3.71981"
                           zFract="0.19331196"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.37423"
                           xFract="0.74203827"
                           y3="5.41815"
                           yFract="0.74810246"
                           z3="3.46247"
                           zFract="0.17993845"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.58745"
                           xFract="0.49533146"
                           y3="5.3146"
                           yFract="0.73380496"
                           z3="5.4505"
                           zFract="0.28325286"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.44699"
                           xFract="0.75208449"
                           y3="3.56165"
                           yFract="0.49176917"
                           z3="5.34874"
                           zFract="0.27796457"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.68708"
                           xFract="0.50908772"
                           y3="3.59952"
                           yFract="0.49699801"
                           z3="7.28818"
                           zFract="0.37875385"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.51155"
                           xFract="0.76099851"
                           y3="5.48593"
                           yFract="0.75746107"
                           z3="7.27411"
                           zFract="0.37802265"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
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                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a19 a30" order="S"/>
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                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
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                     <bond atomRefs2="a23 a26" order="S"/>
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                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
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                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
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                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
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                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
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                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
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                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;s6;s6s7;s7s8;s7s8s9;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s7s14;s13s14s15;s5;s6s7s10s15s16;s17;s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s4s6s8s23s24;s23s24s25;s6s8s10s18s25s26;s25s26s27;s20;s19s27s28;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s16s18s23s26s27s34;s5s33s34s35;s16s18s20s29s35s36;s17s19s26s27s30s35s36s37;s10s18s20s27s30s37s38;s17s19s29s37s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.20119"
                           xFract="0.99429287"
                           y3="7.22805"
                           yFract="0.99800153"
                           z3="3.64608"
                           zFract="0.18948034"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.73451"
                           xFract="0.23948971"
                           y3="1.7808"
                           yFract="0.24588113"
                           z3="3.55947"
                           zFract="0.18497937"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.02906"
                           xFract="0.00401241"
                           y3="1.72518"
                           yFract="0.23820149"
                           z3="5.52869"
                           zFract="0.28731626"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.91714"
                           xFract="0.26470606"
                           y3="0.0951"
                           yFract="0.01313078"
                           z3="5.37422"
                           zFract="0.27928873"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.09733"
                           xFract="0.01343869"
                           y3="0.03254"
                           yFract="0.00449291"
                           z3="7.1621"
                           zFract="0.37220169"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.89682"
                           xFract="0.26190041"
                           y3="1.92574"
                           yFract="0.26589349"
                           z3="7.25204"
                           zFract="0.37687572"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.10482"
                           xFract="0.01447286"
                           y3="3.4492"
                           yFract="0.47624281"
                           z3="3.71973"
                           zFract="0.1933078"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.86366"
                           xFract="0.25732189"
                           y3="5.44437"
                           yFract="0.75172274"
                           z3="3.61237"
                           zFract="0.18772849"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.1066"
                           xFract="0.98123251"
                           y3="5.43746"
                           yFract="0.75076865"
                           z3="5.53454"
                           zFract="0.28762027"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.76909"
                           xFract="0.24426429"
                           y3="3.61848"
                           yFract="0.49961588"
                           z3="5.50789"
                           zFract="0.28623532"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.12222"
                           xFract="0.98338922"
                           y3="3.64761"
                           yFract="0.50363796"
                           z3="7.32822"
                           zFract="0.38083466"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.81998"
                           xFract="0.25129085"
                           y3="5.37051"
                           yFract="0.74152464"
                           z3="7.3633"
                           zFract="0.3826577"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.60871"
                           xFract="0.4982669"
                           y3="0.11037"
                           yFract="0.01523916"
                           z3="3.75112"
                           zFract="0.19493908"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.4858"
                           xFract="0.75744312"
                           y3="1.73899"
                           yFract="0.24010828"
                           z3="3.72189"
                           zFract="0.19342005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.69694"
                           xFract="0.51044912"
                           y3="1.84814"
                           yFract="0.255179"
                           z3="5.39804"
                           zFract="0.28052661"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.35212"
                           xFract="0.73898547"
                           y3="0.09657"
                           yFract="0.01333375"
                           z3="5.64557"
                           zFract="0.29339031"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.65267"
                           xFract="0.50433661"
                           y3="7.19261"
                           yFract="0.9931082"
                           z3="7.20829"
                           zFract="0.37460211"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.41622"
                           xFract="0.74783598"
                           y3="1.73393"
                           yFract="0.23940963"
                           z3="7.29276"
                           zFract="0.37899186"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.53355"
                           xFract="0.4878893"
                           y3="3.49559"
                           yFract="0.48264804"
                           z3="3.72552"
                           zFract="0.1936087"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.36859"
                           xFract="0.74125954"
                           y3="5.41643"
                           yFract="0.74786497"
                           z3="3.44879"
                           zFract="0.17922753"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.58535"
                           xFract="0.49504151"
                           y3="5.3036"
                           yFract="0.73228615"
                           z3="5.45079"
                           zFract="0.28326793"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.44948"
                           xFract="0.7524283"
                           y3="3.55703"
                           yFract="0.49113127"
                           z3="5.33961"
                           zFract="0.2774901"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.69582"
                           xFract="0.51029448"
                           y3="3.59794"
                           yFract="0.49677985"
                           z3="7.29368"
                           zFract="0.37903967"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.51788"
                           xFract="0.76187252"
                           y3="5.49117"
                           yFract="0.75818458"
                           z3="7.27967"
                           zFract="0.3783116"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;s6;s6s7;s7s8;s7s8s9;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s7s14;s13s14s15;s5;s6s7s10s15s16;s17;s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s4s6s8s23s24;s23s24s25;s6s8s10s18s25s26;s25s26s27;s20;s19s27s28;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s16s18s23s26s27;s5s33s34s35;s16s18s20s29s35s36;s17s19s26s27s30s35s36s37;s10s18s20s27s30s37s38;s17s19s29s37s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.19734"
                           xFract="0.99376129"
                           y3="7.22437"
                           yFract="0.99749342"
                           z3="3.64842"
                           zFract="0.18960195"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.72922"
                           xFract="0.23875931"
                           y3="1.77653"
                           yFract="0.24529156"
                           z3="3.55331"
                           zFract="0.18465925"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.03232"
                           xFract="0.00446253"
                           y3="1.71927"
                           yFract="0.23738548"
                           z3="5.53624"
                           zFract="0.28770862"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.92494"
                           xFract="0.26578303"
                           y3="0.10136"
                           yFract="0.01399512"
                           z3="5.37018"
                           zFract="0.27907877"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.10936"
                           xFract="0.01509971"
                           y3="0.03471"
                           yFract="0.00479253"
                           z3="7.15756"
                           zFract="0.37196576"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.90533"
                           xFract="0.26307541"
                           y3="1.93593"
                           yFract="0.26730046"
                           z3="7.25409"
                           zFract="0.37698225"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.11223"
                           xFract="0.01549598"
                           y3="3.4377"
                           yFract="0.47465497"
                           z3="3.72656"
                           zFract="0.19366274"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.8670"
                           xFract="0.25778306"
                           y3="5.44536"
                           yFract="0.75185943"
                           z3="3.61151"
                           zFract="0.1876838"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.0965"
                           xFract="0.97983797"
                           y3="5.43797"
                           yFract="0.75083907"
                           z3="5.53848"
                           zFract="0.28782503"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.76405"
                           xFract="0.2435684"
                           y3="3.61875"
                           yFract="0.49965316"
                           z3="5.51461"
                           zFract="0.28658455"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.11079"
                           xFract="0.98181104"
                           y3="3.64856"
                           yFract="0.50376913"
                           z3="7.33662"
                           zFract="0.38127119"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.82061"
                           xFract="0.25137783"
                           y3="5.36445"
                           yFract="0.74068791"
                           z3="7.37426"
                           zFract="0.38322727"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61007"
                           xFract="0.49845468"
                           y3="0.11767"
                           yFract="0.0162471"
                           z3="3.75799"
                           zFract="0.19529611"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.49137"
                           xFract="0.75821219"
                           y3="1.73227"
                           yFract="0.23918043"
                           z3="3.72672"
                           zFract="0.19367106"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.70103"
                           xFract="0.51101384"
                           y3="1.85284"
                           yFract="0.25582794"
                           z3="5.39772"
                           zFract="0.28050998"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.34719"
                           xFract="0.73830477"
                           y3="0.10075"
                           yFract="0.0139109"
                           z3="5.65823"
                           zFract="0.29404822"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.65138"
                           xFract="0.5041585"
                           y3="7.18702"
                           yFract="0.99233637"
                           z3="7.20785"
                           zFract="0.37457924"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.41504"
                           xFract="0.74767305"
                           y3="1.72952"
                           yFract="0.23880073"
                           z3="7.30117"
                           zFract="0.37942891"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.52582"
                           xFract="0.486822"
                           y3="3.48572"
                           yFract="0.48128525"
                           z3="3.7301"
                           zFract="0.19384671"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.36312"
                           xFract="0.74050428"
                           y3="5.41464"
                           yFract="0.74761782"
                           z3="3.43659"
                           zFract="0.17859352"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.58368"
                           xFract="0.49481093"
                           y3="5.29309"
                           yFract="0.730835"
                           z3="5.45138"
                           zFract="0.28329859"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.45225"
                           xFract="0.75281076"
                           y3="3.55296"
                           yFract="0.49056931"
                           z3="5.33121"
                           zFract="0.27705357"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.70509"
                           xFract="0.51157442"
                           y3="3.59663"
                           yFract="0.49659898"
                           z3="7.29901"
                           zFract="0.37931666"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.5235"
                           xFract="0.76264849"
                           y3="5.49632"
                           yFract="0.75889566"
                           z3="7.28561"
                           zFract="0.37862029"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;s6;s6s7;s7s8;s7s8s9;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s7s14;s13s14s15;s5;s7s10s15s16;s17;s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s4s6s8s23s24;s23s24s25;s8s10s18s25s26;s25s26s27;s20;s19s27s28;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s31s32s33;s6s14s16s18s23s26s27;s5s33s34s35;s16s18s20s29s35;s17s19s26s27s30s35s36s37;s10s18s20s27s30s37s38;s17s19s29s37s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.19358"
                           xFract="0.99324213"
                           y3="7.22005"
                           yFract="0.99689694"
                           z3="3.65106"
                           zFract="0.18973914"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.72459"
                           xFract="0.23812003"
                           y3="1.77174"
                           yFract="0.24463019"
                           z3="3.54741"
                           zFract="0.18435263"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.03567"
                           xFract="0.00492508"
                           y3="1.71406"
                           yFract="0.23666611"
                           z3="5.54386"
                           zFract="0.28810462"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.93201"
                           xFract="0.26675921"
                           y3="0.10688"
                           yFract="0.01475729"
                           z3="5.36724"
                           zFract="0.27892599"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.1221"
                           xFract="0.01685876"
                           y3="0.03652"
                           yFract="0.00504244"
                           z3="7.15365"
                           zFract="0.37176256"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.91387"
                           xFract="0.26425456"
                           y3="1.94586"
                           yFract="0.26867153"
                           z3="7.25622"
                           zFract="0.37709294"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.11887"
                           xFract="0.01641279"
                           y3="3.42761"
                           yFract="0.47326181"
                           z3="3.7330"
                           zFract="0.19399742"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.86991"
                           xFract="0.25818485"
                           y3="5.44628"
                           yFract="0.75198646"
                           z3="3.61095"
                           zFract="0.1876547"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.08719"
                           xFract="0.9785525"
                           y3="5.43843"
                           yFract="0.75090259"
                           z3="5.54147"
                           zFract="0.28798041"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.75873"
                           xFract="0.24283385"
                           y3="3.61922"
                           yFract="0.49971805"
                           z3="5.52181"
                           zFract="0.28695872"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.09939"
                           xFract="0.980237"
                           y3="3.64907"
                           yFract="0.50383955"
                           z3="7.34479"
                           zFract="0.38169577"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.82117"
                           xFract="0.25145516"
                           y3="5.35826"
                           yFract="0.73983324"
                           z3="7.38482"
                           zFract="0.38377606"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61222"
                           xFract="0.49875154"
                           y3="0.12404"
                           yFract="0.01712663"
                           z3="3.76356"
                           zFract="0.19558557"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.49704"
                           xFract="0.75899507"
                           y3="1.72559"
                           yFract="0.2382581"
                           z3="3.7306"
                           zFract="0.1938727"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.7043"
                           xFract="0.51146534"
                           y3="1.85779"
                           yFract="0.2565114"
                           z3="5.39899"
                           zFract="0.28057598"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.34313"
                           xFract="0.73774419"
                           y3="0.10357"
                           yFract="0.01430026"
                           z3="5.66936"
                           zFract="0.29462663"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.64881"
                           xFract="0.50380365"
                           y3="7.18118"
                           yFract="0.99153002"
                           z3="7.20798"
                           zFract="0.374586"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.41397"
                           xFract="0.74752531"
                           y3="1.7259"
                           yFract="0.2383009"
                           z3="7.31036"
                           zFract="0.3799065"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.51823"
                           xFract="0.48577402"
                           y3="3.47653"
                           yFract="0.48001636"
                           z3="3.7335"
                           zFract="0.1940234"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.35784"
                           xFract="0.73977525"
                           y3="5.41275"
                           yFract="0.74735686"
                           z3="3.42597"
                           zFract="0.17804161"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.58247"
                           xFract="0.49464386"
                           y3="5.28308"
                           yFract="0.72945288"
                           z3="5.45227"
                           zFract="0.28334485"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.45532"
                           xFract="0.75323465"
                           y3="3.54948"
                           yFract="0.49008881"
                           z3="5.32354"
                           zFract="0.27665498"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.71498"
                           xFract="0.51293996"
                           y3="3.59562"
                           yFract="0.49645952"
                           z3="7.30416"
                           zFract="0.3795843"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.52839"
                           xFract="0.76332367"
                           y3="5.50141"
                           yFract="0.75959845"
                           z3="7.29203"
                           zFract="0.37895393"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;s6;s6s7;s7s8;s7s8s9;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s7s14;s13s14s15;s5;s7s10s15s16;s17;s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s4s6s8s23s24;s23s24s25;s8s10s18s25s26;s25s26s27;s20;s19s27s28;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s31s32s33;s6s14s16s18s23s26s27;s5s33s34s35;s16s18s20s29s35;s17s19s26s27s35s36s37;s10s18s20s27s30s37s38;s17s19s29s37s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.18993"
                           xFract="0.99273817"
                           y3="7.21502"
                           yFract="0.99620243"
                           z3="3.65402"
                           zFract="0.18989297"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.72065"
                           xFract="0.23757602"
                           y3="1.76634"
                           yFract="0.24388459"
                           z3="3.54178"
                           zFract="0.18406005"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.03911"
                           xFract="0.00540005"
                           y3="1.70962"
                           yFract="0.23605307"
                           z3="5.55157"
                           zFract="0.28850529"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.93835"
                           xFract="0.2676346"
                           y3="0.11165"
                           yFract="0.0154159"
                           z3="5.36547"
                           zFract="0.278834"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.13567"
                           xFract="0.01873242"
                           y3="0.03789"
                           yFract="0.0052316"
                           z3="7.15046"
                           zFract="0.37159678"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.92248"
                           xFract="0.26544337"
                           y3="1.95554"
                           yFract="0.27000808"
                           z3="7.25846"
                           zFract="0.37720935"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.12467"
                           xFract="0.01721361"
                           y3="3.41899"
                           yFract="0.47207161"
                           z3="3.73905"
                           zFract="0.19431183"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.87239"
                           xFract="0.25852728"
                           y3="5.44716"
                           yFract="0.75210797"
                           z3="3.61071"
                           zFract="0.18764222"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.07867"
                           xFract="0.97737612"
                           y3="5.43883"
                           yFract="0.75095782"
                           z3="5.54347"
                           zFract="0.28808435"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.75311"
                           xFract="0.24205788"
                           y3="3.61992"
                           yFract="0.49981471"
                           z3="5.52955"
                           zFract="0.28736095"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.08797"
                           xFract="0.9786602"
                           y3="3.64912"
                           yFract="0.50384645"
                           z3="7.35273"
                           zFract="0.3821084"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.82165"
                           xFract="0.25152143"
                           y3="5.35186"
                           yFract="0.73894957"
                           z3="7.39502"
                           zFract="0.38430613"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61522"
                           xFract="0.49916576"
                           y3="0.12943"
                           yFract="0.01787084"
                           z3="3.76775"
                           zFract="0.19580332"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.50285"
                           xFract="0.75979728"
                           y3="1.71891"
                           yFract="0.23733577"
                           z3="3.73351"
                           zFract="0.19402392"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.70673"
                           xFract="0.51180086"
                           y3="1.86299"
                           yFract="0.25722939"
                           z3="5.40197"
                           zFract="0.28073084"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.3400"
                           xFract="0.73731202"
                           y3="0.10499"
                           yFract="0.01449633"
                           z3="5.6789"
                           zFract="0.29512241"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.64484"
                           xFract="0.50325549"
                           y3="7.17505"
                           yFract="0.99068363"
                           z3="7.20875"
                           zFract="0.37462601"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.41302"
                           xFract="0.74739414"
                           y3="1.72309"
                           yFract="0.23791292"
                           z3="7.32042"
                           zFract="0.3804293"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.51077"
                           xFract="0.48474399"
                           y3="3.46804"
                           yFract="0.47884412"
                           z3="3.73562"
                           zFract="0.19413358"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.35274"
                           xFract="0.73907108"
                           y3="5.41076"
                           yFract="0.74708209"
                           z3="3.41702"
                           zFract="0.1775765"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.58174"
                           xFract="0.49454306"
                           y3="5.27356"
                           yFract="0.72813842"
                           z3="5.4535"
                           zFract="0.28340877"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.45873"
                           xFract="0.75370548"
                           y3="3.5466"
                           yFract="0.48969116"
                           z3="5.3166"
                           zFract="0.27629432"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.72558"
                           xFract="0.51440354"
                           y3="3.59495"
                           yFract="0.49636701"
                           z3="7.30918"
                           zFract="0.37984518"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.53251"
                           xFract="0.76389253"
                           y3="5.50649"
                           yFract="0.76029986"
                           z3="7.29902"
                           zFract="0.37931718"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;s6;s6s7;s7s8;s7s8s9;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s7s14;s13s14s15;s5;s7s10s15s16;s17;s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s4s6s8s23s24;s24s25;s8s10s18s25s26;s25s26s27;s20;s19s27s28;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s31s32s33;s6s14s16s18s23s26s27;s5s33s34;s16s18s20s29s35;s17s19s26s27s35s36s37;s10s18s20s27s30s37s38;s17s19s29s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.18638"
                           xFract="0.99224801"
                           y3="7.20922"
                           yFract="0.9954016"
                           z3="3.65734"
                           zFract="0.1900655"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.71746"
                           xFract="0.23713556"
                           y3="1.76024"
                           yFract="0.24304234"
                           z3="3.53643"
                           zFract="0.18378202"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.04266"
                           xFract="0.00589021"
                           y3="1.7060"
                           yFract="0.23555324"
                           z3="5.55938"
                           zFract="0.28891116"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.94391"
                           xFract="0.26840229"
                           y3="0.11564"
                           yFract="0.01596681"
                           z3="5.36491"
                           zFract="0.2788049"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.15017"
                           xFract="0.02073448"
                           y3="0.03877"
                           yFract="0.00535311"
                           z3="7.14805"
                           zFract="0.37147154"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.93121"
                           xFract="0.26664875"
                           y3="1.96498"
                           yFract="0.27131149"
                           z3="7.26088"
                           zFract="0.37733511"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.12963"
                           xFract="0.01789846"
                           y3="3.41192"
                           yFract="0.47109544"
                           z3="3.74471"
                           zFract="0.19460597"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.87442"
                           xFract="0.25880756"
                           y3="5.44798"
                           yFract="0.75222119"
                           z3="3.61083"
                           zFract="0.18764846"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.07096"
                           xFract="0.97631157"
                           y3="5.43915"
                           yFract="0.751002"
                           z3="5.54443"
                           zFract="0.28813424"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.74713"
                           xFract="0.2412322"
                           y3="3.62088"
                           yFract="0.49994726"
                           z3="5.53788"
                           zFract="0.28779385"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.07648"
                           xFract="0.97707374"
                           y3="3.64869"
                           yFract="0.50378708"
                           z3="7.36049"
                           zFract="0.38251167"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.82206"
                           xFract="0.25157804"
                           y3="5.34519"
                           yFract="0.73802862"
                           z3="7.40489"
                           zFract="0.38481906"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61917"
                           xFract="0.49971115"
                           y3="0.13381"
                           yFract="0.0184756"
                           z3="3.77048"
                           zFract="0.19594519"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.50881"
                           xFract="0.76062019"
                           y3="1.71225"
                           yFract="0.2364162"
                           z3="3.73542"
                           zFract="0.19412318"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.70832"
                           xFract="0.5120204"
                           y3="1.86843"
                           yFract="0.25798051"
                           z3="5.40682"
                           zFract="0.28098289"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.33787"
                           xFract="0.73701792"
                           y3="0.10497"
                           yFract="0.01449357"
                           z3="5.68682"
                           zFract="0.295534"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63935"
                           xFract="0.50249747"
                           y3="7.16855"
                           yFract="0.98978616"
                           z3="7.21022"
                           zFract="0.3747024"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.41219"
                           xFract="0.74727954"
                           y3="1.72109"
                           yFract="0.23763677"
                           z3="7.33145"
                           zFract="0.38100251"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.50339"
                           xFract="0.48372501"
                           y3="3.46026"
                           yFract="0.4777699"
                           z3="3.73641"
                           zFract="0.19417463"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.34784"
                           xFract="0.73839452"
                           y3="5.40865"
                           yFract="0.74679076"
                           z3="3.40983"
                           zFract="0.17720285"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.5815"
                           xFract="0.49450992"
                           y3="5.26451"
                           yFract="0.72688886"
                           z3="5.45507"
                           zFract="0.28349036"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.4625"
                           xFract="0.75422601"
                           y3="3.54435"
                           yFract="0.4893805"
                           z3="5.31039"
                           zFract="0.27597159"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.73703"
                           xFract="0.51598448"
                           y3="3.59466"
                           yFract="0.49632697"
                           z3="7.3141"
                           zFract="0.38010086"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.53584"
                           xFract="0.76435232"
                           y3="5.51162"
                           yFract="0.76100818"
                           z3="7.30669"
                           zFract="0.37971578"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;s6;s6s7;s7s8;s7s8s9;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s7s14;s13s14s15;s5;s7s10s15s16;s17;s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s4s6s8s23s24;s24s25;s8s10s18s25s26;s25s26s27;s20;s19s27s28;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s31s32s33;s6s14s16s18s23s26s27;s5s33s34;s16s18s20s29s35;s17s19s26s27s35s36s37;s10s18s20s27s30s37s38;s17s19s29s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.18297"
                           xFract="0.99177718"
                           y3="7.20255"
                           yFract="0.99448065"
                           z3="3.66106"
                           zFract="0.19025882"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.71507"
                           xFract="0.23680557"
                           y3="1.75334"
                           yFract="0.24208964"
                           z3="3.53138"
                           zFract="0.18351958"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.04628"
                           xFract="0.00639004"
                           y3="1.70328"
                           yFract="0.23517768"
                           z3="5.56729"
                           zFract="0.28932223"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.9487"
                           xFract="0.26906366"
                           y3="0.11882"
                           yFract="0.01640588"
                           z3="5.36563"
                           zFract="0.27884232"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.16573"
                           xFract="0.02288291"
                           y3="0.03908"
                           yFract="0.00539591"
                           z3="7.1465"
                           zFract="0.37139099"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.94009"
                           xFract="0.26787485"
                           y3="1.97422"
                           yFract="0.27258729"
                           z3="7.26354"
                           zFract="0.37747335"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.1337"
                           xFract="0.01846042"
                           y3="3.40646"
                           yFract="0.47034155"
                           z3="3.74997"
                           zFract="0.19487932"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.87601"
                           xFract="0.2590271"
                           y3="5.44876"
                           yFract="0.75232888"
                           z3="3.61133"
                           zFract="0.18767444"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.06406"
                           xFract="0.97535887"
                           y3="5.43939"
                           yFract="0.75103514"
                           z3="5.54431"
                           zFract="0.288128"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.74078"
                           xFract="0.24035543"
                           y3="3.62216"
                           yFract="0.50012399"
                           z3="5.54687"
                           zFract="0.28826104"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.06485"
                           xFract="0.97546794"
                           y3="3.64773"
                           yFract="0.50365453"
                           z3="7.36811"
                           zFract="0.38290767"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.8224"
                           xFract="0.25162499"
                           y3="5.33817"
                           yFract="0.73705935"
                           z3="7.4145"
                           zFract="0.38531847"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62412"
                           xFract="0.50039461"
                           y3="0.13715"
                           yFract="0.01893677"
                           z3="3.77171"
                           zFract="0.19600911"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.51493"
                           xFract="0.7614652"
                           y3="1.70559"
                           yFract="0.23549663"
                           z3="3.73632"
                           zFract="0.19416995"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.70905"
                           xFract="0.51212119"
                           y3="1.87413"
                           yFract="0.25876752"
                           z3="5.41365"
                           zFract="0.28133783"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.33678"
                           xFract="0.73686742"
                           y3="0.10346"
                           yFract="0.01428508"
                           z3="5.69309"
                           zFract="0.29585984"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63224"
                           xFract="0.50151577"
                           y3="7.16165"
                           yFract="0.98883345"
                           z3="7.21244"
                           zFract="0.37481777"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.41149"
                           xFract="0.74718289"
                           y3="1.71986"
                           yFract="0.23746694"
                           z3="7.34354"
                           zFract="0.38163081"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.49607"
                           xFract="0.48271431"
                           y3="3.45322"
                           yFract="0.47679787"
                           z3="3.7358"
                           zFract="0.19414293"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.34313"
                           xFract="0.73774419"
                           y3="5.4064"
                           yFract="0.74648009"
                           z3="3.40451"
                           zFract="0.17692637"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.58179"
                           xFract="0.49454997"
                           y3="5.25593"
                           yFract="0.72570419"
                           z3="5.45703"
                           zFract="0.28359221"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.46666"
                           xFract="0.7548004"
                           y3="3.54273"
                           yFract="0.48915682"
                           z3="5.30491"
                           zFract="0.27568681"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.74943"
                           xFract="0.51769659"
                           y3="3.5948"
                           yFract="0.4963463"
                           z3="7.31895"
                           zFract="0.38035291"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.53837"
                           xFract="0.76470164"
                           y3="5.51687"
                           yFract="0.76173306"
                           z3="7.31514"
                           zFract="0.38015491"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;s6;s6s7;s7s8;s7s8s9;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s7s14;s13s14s15;s5;s7s10s15s16;s17;s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s4s6s8s23s24;s24s25;s8s10s18s25s26;s25s26s27;s20;s19s27s28;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s31s32s33;s6s14s16s18s23s26s27;s5s33s34;s16s18s20s29s35;s17s19s26s27s35s36s37;s10s18s20s27s30s37s38;s17s19s29s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.17969"
                           xFract="0.9913243"
                           y3="7.19493"
                           yFract="0.99342853"
                           z3="3.66521"
                           zFract="0.19047449"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.71351"
                           xFract="0.23659017"
                           y3="1.74554"
                           yFract="0.24101266"
                           z3="3.52664"
                           zFract="0.18327325"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.04999"
                           xFract="0.00690229"
                           y3="1.70152"
                           yFract="0.23493467"
                           z3="5.5753"
                           zFract="0.2897385"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.95271"
                           xFract="0.26961733"
                           y3="0.12116"
                           yFract="0.01672897"
                           z3="5.36766"
                           zFract="0.27894781"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.18249"
                           xFract="0.02519702"
                           y3="0.03876"
                           yFract="0.00535173"
                           z3="7.14589"
                           zFract="0.37135929"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.94919"
                           xFract="0.26913131"
                           y3="1.98327"
                           yFract="0.27383686"
                           z3="7.26652"
                           zFract="0.37762822"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.13688"
                           xFract="0.01889949"
                           y3="3.40269"
                           yFract="0.46982102"
                           z3="3.75481"
                           zFract="0.19513085"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.87713"
                           xFract="0.25918174"
                           y3="5.44948"
                           yFract="0.7524283"
                           z3="3.61225"
                           zFract="0.18772226"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.05798"
                           xFract="0.97451938"
                           y3="5.43953"
                           yFract="0.75105447"
                           z3="5.54306"
                           zFract="0.28806304"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.73398"
                           xFract="0.23941653"
                           y3="3.6238"
                           yFract="0.50035043"
                           z3="5.5566"
                           zFract="0.28876669"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.05301"
                           xFract="0.97383316"
                           y3="3.64621"
                           yFract="0.50344466"
                           z3="7.3756"
                           zFract="0.38329691"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.82265"
                           xFract="0.2516595"
                           y3="5.3307"
                           yFract="0.73602794"
                           z3="7.4239"
                           zFract="0.38580698"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63014"
                           xFract="0.50122582"
                           y3="0.1394"
                           yFract="0.01924743"
                           z3="3.77136"
                           zFract="0.19599092"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.52123"
                           xFract="0.76233506"
                           y3="1.69893"
                           yFract="0.23457706"
                           z3="3.73619"
                           zFract="0.1941632"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.70893"
                           xFract="0.51210462"
                           y3="1.88007"
                           yFract="0.25958768"
                           z3="5.4226"
                           zFract="0.28180295"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.33677"
                           xFract="0.73686604"
                           y3="0.10044"
                           yFract="0.01386809"
                           z3="5.6977"
                           zFract="0.29609941"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.6234"
                           xFract="0.5002952"
                           y3="7.15428"
                           yFract="0.98781585"
                           z3="7.21546"
                           zFract="0.37497472"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.4109"
                           xFract="0.74710142"
                           y3="1.71935"
                           yFract="0.23739652"
                           z3="7.35681"
                           zFract="0.38232043"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.48877"
                           xFract="0.48170638"
                           y3="3.44693"
                           yFract="0.47592939"
                           z3="3.73373"
                           zFract="0.19403536"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.33862"
                           xFract="0.73712148"
                           y3="5.40398"
                           yFract="0.74614596"
                           z3="3.4012"
                           zFract="0.17675436"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.58263"
                           xFract="0.49466595"
                           y3="5.2478"
                           yFract="0.72458165"
                           z3="5.4594"
                           zFract="0.28371538"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.47124"
                           xFract="0.75543277"
                           y3="3.54176"
                           yFract="0.48902289"
                           z3="5.30016"
                           zFract="0.27543996"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.76297"
                           xFract="0.51956611"
                           y3="3.59543"
                           yFract="0.49643329"
                           z3="7.32377"
                           zFract="0.3806034"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.54008"
                           xFract="0.76493775"
                           y3="5.5223"
                           yFract="0.7624828"
                           z3="7.32449"
                           zFract="0.38064081"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
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                     <bond atomRefs2="a16 a37" order="S"/>
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                     <bond atomRefs2="a17 a19" order="S"/>
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                     <bond atomRefs2="a17 a40" order="S"/>
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                     <bond atomRefs2="a18 a20" order="S"/>
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                     <bond atomRefs2="a19 a30" order="S"/>
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                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;s6;s6s7;s7s8;s7s8s9;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s7s14;s13s14;s5;s7s10s15s16;s17;s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s4s6s8s23s24;s24s25;s8s10s18s25s26;s25s26s27;s20;s19s27s28;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s31s32s33;s6s14s16s18s23s26s27;s5s33s34;s16s18s20s29s35;s17s19s26s27s35s36s37;s10s20s27s30s37s38;s17s19s29s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.17657"
                           xFract="0.99089351"
                           y3="7.18627"
                           yFract="0.99223282"
                           z3="3.66984"
                           zFract="0.19071511"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.71283"
                           xFract="0.23649628"
                           y3="1.73676"
                           yFract="0.23980038"
                           z3="3.52224"
                           zFract="0.18304459"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.05377"
                           xFract="0.00742421"
                           y3="1.70079"
                           yFract="0.23483388"
                           z3="5.58343"
                           zFract="0.290161"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.95596"
                           xFract="0.27006607"
                           y3="0.12261"
                           yFract="0.01692918"
                           z3="5.37107"
                           zFract="0.27912503"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.2006"
                           xFract="0.02769753"
                           y3="0.03771"
                           yFract="0.00520675"
                           z3="7.14633"
                           zFract="0.37138215"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.95854"
                           xFract="0.2704223"
                           y3="1.99214"
                           yFract="0.27506157"
                           z3="7.26992"
                           zFract="0.37780491"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.13915"
                           xFract="0.01921292"
                           y3="3.40068"
                           yFract="0.46954349"
                           z3="3.75921"
                           zFract="0.19535951"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.87777"
                           xFract="0.25927011"
                           y3="5.45016"
                           yFract="0.75252219"
                           z3="3.61362"
                           zFract="0.18779345"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.05274"
                           xFract="0.97379588"
                           y3="5.43955"
                           yFract="0.75105723"
                           z3="5.54065"
                           zFract="0.2879378"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.72671"
                           xFract="0.23841274"
                           y3="3.62588"
                           yFract="0.50063762"
                           z3="5.56711"
                           zFract="0.28931288"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.04088"
                           xFract="0.97215832"
                           y3="3.6441"
                           yFract="0.50315332"
                           z3="7.38303"
                           zFract="0.38368303"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.82282"
                           xFract="0.25168298"
                           y3="5.32268"
                           yFract="0.73492059"
                           z3="7.43313"
                           zFract="0.38628664"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63731"
                           xFract="0.5022158"
                           y3="0.14053"
                           yFract="0.01940346"
                           z3="3.76941"
                           zFract="0.19588958"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.52773"
                           xFract="0.76323254"
                           y3="1.69227"
                           yFract="0.23365749"
                           z3="3.73502"
                           zFract="0.1941024"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.70797"
                           xFract="0.51197207"
                           y3="1.88627"
                           yFract="0.26044373"
                           z3="5.4338"
                           zFract="0.28238499"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.33789"
                           xFract="0.73702069"
                           y3="0.09587"
                           yFract="0.0132371"
                           z3="5.70066"
                           zFract="0.29625324"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61271"
                           xFract="0.4988192"
                           y3="7.14639"
                           yFract="0.98672645"
                           z3="7.21934"
                           zFract="0.37517635"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.41045"
                           xFract="0.74703929"
                           y3="1.7195"
                           yFract="0.23741723"
                           z3="7.37136"
                           zFract="0.38307657"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.48146"
                           xFract="0.48069706"
                           y3="3.44141"
                           yFract="0.47516722"
                           z3="3.73015"
                           zFract="0.19384931"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.33431"
                           xFract="0.73652638"
                           y3="5.40138"
                           yFract="0.74578697"
                           z3="3.40003"
                           zFract="0.17669356"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.58405"
                           xFract="0.49486201"
                           y3="5.24012"
                           yFract="0.72352125"
                           z3="5.4622"
                           zFract="0.28386089"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.47624"
                           xFract="0.75612314"
                           y3="3.54144"
                           yFract="0.4889787"
                           z3="5.29614"
                           zFract="0.27523105"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.77779"
                           xFract="0.52161236"
                           y3="3.59662"
                           yFract="0.49659759"
                           z3="7.32862"
                           zFract="0.38085544"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.54095"
                           xFract="0.76505787"
                           y3="5.52801"
                           yFract="0.7632712"
                           z3="7.33487"
                           zFract="0.38118024"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;s6;s6s7;s7s8;s7s8s9;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s7s14;s13s14;s5;s7s10s15s16;s17;s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s4s6s8s23s24;s24s25;s8s10s18s25s26;s25s26s27;s20;s19s27s28;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s31s32s33;s6s14s16s18s23s27;s5s33s34;s16s18s20s29s35;s17s19s26s27s35s36s37;s10s20s27s30s37s38;s17s19s29s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.17365"
                           xFract="0.99049033"
                           y3="7.17646"
                           yFract="0.99087832"
                           z3="3.67501"
                           zFract="0.19098378"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.71304"
                           xFract="0.23652528"
                           y3="1.72689"
                           yFract="0.23843759"
                           z3="3.51824"
                           zFract="0.18283672"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.0576"
                           xFract="0.00795303"
                           y3="1.70119"
                           yFract="0.23488911"
                           z3="5.59169"
                           zFract="0.29059026"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.95847"
                           xFract="0.27041264"
                           y3="0.12311"
                           yFract="0.01699822"
                           z3="5.37587"
                           zFract="0.27937447"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.22021"
                           xFract="0.03040515"
                           y3="0.03585"
                           yFract="0.00494993"
                           z3="7.14792"
                           zFract="0.37146478"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.96822"
                           xFract="0.27175885"
                           y3="2.00085"
                           yFract="0.27626419"
                           z3="7.27385"
                           zFract="0.37800914"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.14051"
                           xFract="0.0194007"
                           y3="3.40053"
                           yFract="0.46952278"
                           z3="3.76313"
                           zFract="0.19556322"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.87792"
                           xFract="0.25929082"
                           y3="5.45079"
                           yFract="0.75260917"
                           z3="3.61551"
                           zFract="0.18789167"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.04836"
                           xFract="0.97319111"
                           y3="5.43944"
                           yFract="0.75104204"
                           z3="5.53704"
                           zFract="0.28775019"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.71889"
                           xFract="0.23733301"
                           y3="3.62847"
                           yFract="0.50099523"
                           z3="5.57848"
                           zFract="0.28990376"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.02838"
                           xFract="0.97043241"
                           y3="3.64136"
                           yFract="0.502775"
                           z3="7.39043"
                           zFract="0.3840676"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.82288"
                           xFract="0.25169126"
                           y3="5.31399"
                           yFract="0.73372073"
                           z3="7.44226"
                           zFract="0.38676111"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64568"
                           xFract="0.50337148"
                           y3="0.14049"
                           yFract="0.01939793"
                           z3="3.76582"
                           zFract="0.19570302"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.53442"
                           xFract="0.76415625"
                           y3="1.68565"
                           yFract="0.23274345"
                           z3="3.7328"
                           zFract="0.19398703"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.70618"
                           xFract="0.51172492"
                           y3="1.8927"
                           yFract="0.26133155"
                           z3="5.44739"
                           zFract="0.28309124"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.34016"
                           xFract="0.73733411"
                           y3="0.08972"
                           yFract="0.01238795"
                           z3="5.7020"
                           zFract="0.29632287"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.60008"
                           xFract="0.49707533"
                           y3="7.13794"
                           yFract="0.98555973"
                           z3="7.22413"
                           zFract="0.37542528"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.41012"
                           xFract="0.74699373"
                           y3="1.72021"
                           yFract="0.23751526"
                           z3="7.3873"
                           zFract="0.38390494"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.47412"
                           xFract="0.4796836"
                           y3="3.43668"
                           yFract="0.47451413"
                           z3="3.72501"
                           zFract="0.19358219"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.33022"
                           xFract="0.73596166"
                           y3="5.39857"
                           yFract="0.74539898"
                           z3="3.40118"
                           zFract="0.17675332"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.5861"
                           xFract="0.49514506"
                           y3="5.23287"
                           yFract="0.72252022"
                           z3="5.46545"
                           zFract="0.28402979"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.48168"
                           xFract="0.75687426"
                           y3="3.54177"
                           yFract="0.48902427"
                           z3="5.29288"
                           zFract="0.27506163"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.79409"
                           xFract="0.52386295"
                           y3="3.59845"
                           yFract="0.49685027"
                           z3="7.33356"
                           zFract="0.38111217"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.54098"
                           xFract="0.76506201"
                           y3="5.53408"
                           yFract="0.76410931"
                           z3="7.3464"
                           zFract="0.38177944"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;s6;s6s7;s7s8;s7s8s9;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s7s14;s13s14;s5;s7s10s15s16;s17;s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s4s6s8s23s24;s24s25;s8s10s18s25s26;s25s26s27;s20;s19s27s28;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s31s32s33;s6s14s16s18s23s27;s5s33s34;s16s18s20s29s35;s17s19s26s27s35s36s37;s10s20s27s30s37s38;s17s19s29s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.17094"
                           xFract="0.99011615"
                           y3="7.16539"
                           yFract="0.98934985"
                           z3="3.68078"
                           zFract="0.19128364"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.71416"
                           xFract="0.23667992"
                           y3="1.71588"
                           yFract="0.23691741"
                           z3="3.5147"
                           zFract="0.18265275"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.06145"
                           xFract="0.00848461"
                           y3="1.70277"
                           yFract="0.23510726"
                           z3="5.6001"
                           zFract="0.29102731"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.96025"
                           xFract="0.27065841"
                           y3="0.1226"
                           yFract="0.0169278"
                           z3="5.38209"
                           zFract="0.27969772"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.24149"
                           xFract="0.03334335"
                           y3="0.03307"
                           yFract="0.00456609"
                           z3="7.15077"
                           zFract="0.37161289"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.97828"
                           xFract="0.27314787"
                           y3="2.00942"
                           yFract="0.27744748"
                           z3="7.27843"
                           zFract="0.37824716"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.14097"
                           xFract="0.01946421"
                           y3="3.40231"
                           yFract="0.46976855"
                           z3="3.76652"
                           zFract="0.19573939"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.87756"
                           xFract="0.25924112"
                           y3="5.45138"
                           yFract="0.75269064"
                           z3="3.61797"
                           zFract="0.18801951"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.04486"
                           xFract="0.97270786"
                           y3="5.43918"
                           yFract="0.75100614"
                           z3="5.53222"
                           zFract="0.28749971"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.71048"
                           xFract="0.23617181"
                           y3="3.63164"
                           yFract="0.50143293"
                           z3="5.59074"
                           zFract="0.29054089"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.01543"
                           xFract="0.96864436"
                           y3="3.63797"
                           yFract="0.50230693"
                           z3="7.39782"
                           zFract="0.38445164"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.82283"
                           xFract="0.25168436"
                           y3="5.3045"
                           yFract="0.73241041"
                           z3="7.45136"
                           zFract="0.38723402"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.65531"
                           xFract="0.50470112"
                           y3="0.13924"
                           yFract="0.01922534"
                           z3="3.76057"
                           zFract="0.19543018"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.54132"
                           xFract="0.76510896"
                           y3="1.67909"
                           yFract="0.23183769"
                           z3="3.72953"
                           zFract="0.19381709"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.7036"
                           xFract="0.51136869"
                           y3="1.89936"
                           yFract="0.26225112"
                           z3="5.46346"
                           zFract="0.28392637"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.34358"
                           xFract="0.73780632"
                           y3="0.08199"
                           yFract="0.01132064"
                           z3="5.70175"
                           zFract="0.29630988"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.5854"
                           xFract="0.49504841"
                           y3="7.12888"
                           yFract="0.98430879"
                           z3="7.22988"
                           zFract="0.3757241"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.40992"
                           xFract="0.74696611"
                           y3="1.72136"
                           yFract="0.23767405"
                           z3="7.40473"
                           zFract="0.38481075"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.46674"
                           xFract="0.47866462"
                           y3="3.43274"
                           yFract="0.47397012"
                           z3="3.71829"
                           zFract="0.19323297"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.32635"
                           xFract="0.73542732"
                           y3="5.39552"
                           yFract="0.74497786"
                           z3="3.40483"
                           zFract="0.176943"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.58882"
                           xFract="0.49552062"
                           y3="5.22606"
                           yFract="0.72157994"
                           z3="5.46918"
                           zFract="0.28422363"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.48757"
                           xFract="0.75768751"
                           y3="3.54275"
                           yFract="0.48915958"
                           z3="5.29038"
                           zFract="0.27493171"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.81206"
                           xFract="0.52634413"
                           y3="3.6010"
                           yFract="0.49720236"
                           z3="7.33864"
                           zFract="0.38137616"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.54015"
                           xFract="0.76494741"
                           y3="5.54061"
                           yFract="0.76501093"
                           z3="7.3592"
                           zFract="0.38244463"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;s6;s6s7;s7s8;s7s8s9;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s7s14;s13s14;s5;s7s10s15s16;s17;s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s4s6s8s23s24;s24s25;s8s10s18s25s26;s25s26s27;s20;s19s27s28;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s31s32s33;s6s14s16s18s23s27;s5s33s34;s16s18s20s29s35;s17s19s26s27s35s36s37;s10s20s27s30s37s38;s17s19s29s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.16848"
                           xFract="0.98977649"
                           y3="7.15298"
                           yFract="0.98763635"
                           z3="3.68719"
                           zFract="0.19161675"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.71621"
                           xFract="0.23696297"
                           y3="1.70365"
                           yFract="0.23522877"
                           z3="3.51172"
                           zFract="0.18249789"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.06531"
                           xFract="0.00901757"
                           y3="1.70563"
                           yFract="0.23550215"
                           z3="5.60869"
                           zFract="0.29147372"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.96137"
                           xFract="0.27081305"
                           y3="0.12099"
                           yFract="0.0167055"
                           z3="5.38974"
                           zFract="0.28009527"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.26459"
                           xFract="0.03653284"
                           y3="0.02928"
                           yFract="0.00404279"
                           z3="7.15501"
                           zFract="0.37183324"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.98877"
                           xFract="0.27459626"
                           y3="2.01786"
                           yFract="0.27861282"
                           z3="7.28379"
                           zFract="0.37852571"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.14055"
                           xFract="0.01940622"
                           y3="3.40611"
                           yFract="0.47029323"
                           z3="3.76933"
                           zFract="0.19588543"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.87665"
                           xFract="0.25911547"
                           y3="5.45192"
                           yFract="0.7527652"
                           z3="3.62105"
                           zFract="0.18817958"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.04228"
                           xFract="0.97235163"
                           y3="5.43875"
                           yFract="0.75094677"
                           z3="5.5262"
                           zFract="0.28718686"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.70144"
                           xFract="0.23492363"
                           y3="3.63549"
                           yFract="0.50196451"
                           z3="5.60394"
                           zFract="0.29122687"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.00193"
                           xFract="0.96678037"
                           y3="3.63388"
                           yFract="0.50174221"
                           z3="7.40526"
                           zFract="0.38483829"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.82266"
                           xFract="0.25166089"
                           y3="5.29407"
                           yFract="0.73097031"
                           z3="7.46047"
                           zFract="0.38770745"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.66622"
                           xFract="0.5062075"
                           y3="0.13672"
                           yFract="0.0188774"
                           z3="3.75367"
                           zFract="0.1950716"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.54842"
                           xFract="0.76608928"
                           y3="1.67264"
                           yFract="0.23094711"
                           z3="3.7252"
                           zFract="0.19359207"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.70026"
                           xFract="0.51090752"
                           y3="1.90624"
                           yFract="0.26320106"
                           z3="5.48209"
                           zFract="0.28489454"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.34816"
                           xFract="0.7384387"
                           y3="0.07267"
                           yFract="0.01003379"
                           z3="5.69997"
                           zFract="0.29621738"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.5686"
                           xFract="0.49272878"
                           y3="7.11914"
                           yFract="0.98296395"
                           z3="7.23661"
                           zFract="0.37607385"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.40985"
                           xFract="0.74695645"
                           y3="1.72281"
                           yFract="0.23787425"
                           z3="7.42373"
                           zFract="0.38579814"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.45931"
                           xFract="0.47763873"
                           y3="3.4296"
                           yFract="0.47353657"
                           z3="3.70996"
                           zFract="0.19280007"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.32272"
                           xFract="0.73492611"
                           y3="5.39219"
                           yFract="0.74451807"
                           z3="3.41119"
                           zFract="0.17727352"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.59226"
                           xFract="0.49599559"
                           y3="5.21969"
                           yFract="0.72070041"
                           z3="5.47342"
                           zFract="0.28444397"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.49389"
                           xFract="0.75856014"
                           y3="3.54437"
                           yFract="0.48938326"
                           z3="5.28867"
                           zFract="0.27484284"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.83189"
                           xFract="0.52908213"
                           y3="3.60438"
                           yFract="0.49766904"
                           z3="7.34393"
                           zFract="0.38165108"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.53846"
                           xFract="0.76471407"
                           y3="5.54771"
                           yFract="0.76599125"
                           z3="7.37339"
                           zFract="0.38318206"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;s6;s6s7;s7s8;s7s8s9;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s7s14;s13s14s15;s5;s7s10s15;s17;s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s6s8s23s24;s24s25;s8s10s18s25s26;s25s26s27;s20;s19s27s28;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s31s32s33;s6s14s16s18s23s27;s5s33s34;s16s18s20s29s35;s17s19s26s27s35s36s37;s10s20s27s30s37s38;s17s19s29s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.16633"
                           xFract="0.98947963"
                           y3="7.13915"
                           yFract="0.9857268"
                           z3="3.69428"
                           zFract="0.19198521"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.71917"
                           xFract="0.23737167"
                           y3="1.69019"
                           yFract="0.2333703"
                           z3="3.50938"
                           zFract="0.18237628"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.06913"
                           xFract="0.00954501"
                           y3="1.70982"
                           yFract="0.23608068"
                           z3="5.61749"
                           zFract="0.29193104"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.96187"
                           xFract="0.27088208"
                           y3="0.11821"
                           yFract="0.01632166"
                           z3="5.39876"
                           zFract="0.28056403"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.28962"
                           xFract="0.03998882"
                           y3="0.0244"
                           yFract="0.00336899"
                           z3="7.16076"
                           zFract="0.37213206"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.99973"
                           xFract="0.27610954"
                           y3="2.02616"
                           yFract="0.27975882"
                           z3="7.29009"
                           zFract="0.37885311"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.13929"
                           xFract="0.01923225"
                           y3="3.41202"
                           yFract="0.47110924"
                           z3="3.77146"
                           zFract="0.19599612"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.87519"
                           xFract="0.25891388"
                           y3="5.45242"
                           yFract="0.75283423"
                           z3="3.62484"
                           zFract="0.18837654"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.04067"
                           xFract="0.97212933"
                           y3="5.43812"
                           yFract="0.75085978"
                           z3="5.51899"
                           zFract="0.28681217"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.69174"
                           xFract="0.23358431"
                           y3="3.6401"
                           yFract="0.50260103"
                           z3="5.61808"
                           zFract="0.2919617"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.98784"
                           xFract="0.96483491"
                           y3="3.62908"
                           yFract="0.50107946"
                           z3="7.41275"
                           zFract="0.38522753"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.82236"
                           xFract="0.25161946"
                           y3="5.28256"
                           yFract="0.72938108"
                           z3="7.46967"
                           zFract="0.38818556"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.67843"
                           xFract="0.50789338"
                           y3="0.1329"
                           yFract="0.01834996"
                           z3="3.74514"
                           zFract="0.19462831"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.55574"
                           xFract="0.76709998"
                           y3="1.66636"
                           yFract="0.23008001"
                           z3="3.71984"
                           zFract="0.19331352"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.69619"
                           xFract="0.51034556"
                           y3="1.91328"
                           yFract="0.2641731"
                           z3="5.50332"
                           zFract="0.28599782"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.35387"
                           xFract="0.7392271"
                           y3="0.06178"
                           yFract="0.00853018"
                           z3="5.6967"
                           zFract="0.29604744"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.5496"
                           xFract="0.49010538"
                           y3="7.1087"
                           yFract="0.98152246"
                           z3="7.24438"
                           zFract="0.37647764"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.40991"
                           xFract="0.74696473"
                           y3="1.72437"
                           yFract="0.23808965"
                           z3="7.44434"
                           zFract="0.38686921"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.45184"
                           xFract="0.47660733"
                           y3="3.42728"
                           yFract="0.47321624"
                           z3="3.70004"
                           zFract="0.19228455"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.31935"
                           xFract="0.7344608"
                           y3="5.38855"
                           yFract="0.74401548"
                           z3="3.42044"
                           zFract="0.17775423"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.59644"
                           xFract="0.49657274"
                           y3="5.21379"
                           yFract="0.71988577"
                           z3="5.47818"
                           zFract="0.28469134"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.50061"
                           xFract="0.75948799"
                           y3="3.54658"
                           yFract="0.4896884"
                           z3="5.28779"
                           zFract="0.27479711"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.85375"
                           xFract="0.53210041"
                           y3="3.6087"
                           yFract="0.49826552"
                           z3="7.3495"
                           zFract="0.38194054"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.53592"
                           xFract="0.76436336"
                           y3="5.55546"
                           yFract="0.76706132"
                           z3="7.38904"
                           zFract="0.38399536"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;s6;s6s7;s7s8;s7s8s9;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s7s14;s13s14s15;s5;s7s10s15;s17;s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s6s8s23s24;s24s25;s8s10s18s25s26;s25s26s27;s20;s19s27s28;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s31s32s33;s6s14s16s18s23s27;s5s33s34;s16s18s20s29s35s36;s17s19s26s27s35s36s37;s10s20s27s30s37s38;s17s19s29s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.16451"
                           xFract="0.98922834"
                           y3="7.12389"
                           yFract="0.9836198"
                           z3="3.7021"
                           zFract="0.1923916"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.72302"
                           xFract="0.23790325"
                           y3="1.67549"
                           yFract="0.23134062"
                           z3="3.50782"
                           zFract="0.18229521"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.07287"
                           xFract="0.01006141"
                           y3="1.71536"
                           yFract="0.23684561"
                           z3="5.62652"
                           zFract="0.29240031"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.96183"
                           xFract="0.27087656"
                           y3="0.11419"
                           yFract="0.0157666"
                           z3="5.4091"
                           zFract="0.28110138"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.31668"
                           xFract="0.04372509"
                           y3="0.01835"
                           yFract="0.00253365"
                           z3="7.16815"
                           zFract="0.3725161"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.01117"
                           xFract="0.2776891"
                           y3="2.03431"
                           yFract="0.28088412"
                           z3="7.29749"
                           zFract="0.37923767"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.13725"
                           xFract="0.01895058"
                           y3="3.42009"
                           yFract="0.4722235"
                           z3="3.77283"
                           zFract="0.19606731"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.87316"
                           xFract="0.25863359"
                           y3="5.45286"
                           yFract="0.75289499"
                           z3="3.62938"
                           zFract="0.18861247"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.04008"
                           xFract="0.97204787"
                           y3="5.43726"
                           yFract="0.75074104"
                           z3="5.51065"
                           zFract="0.28637875"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.68134"
                           xFract="0.23214835"
                           y3="3.64554"
                           yFract="0.50335215"
                           z3="5.63317"
                           zFract="0.2927459"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.9731"
                           xFract="0.96279971"
                           y3="3.62358"
                           yFract="0.50032005"
                           z3="7.4203"
                           zFract="0.38561989"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.82193"
                           xFract="0.25156009"
                           y3="5.26984"
                           yFract="0.72762479"
                           z3="7.4790"
                           zFract="0.38867043"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.69191"
                           xFract="0.50975461"
                           y3="0.12771"
                           yFract="0.01763336"
                           z3="3.73501"
                           zFract="0.19410188"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.56326"
                           xFract="0.76813829"
                           y3="1.66036"
                           yFract="0.22925157"
                           z3="3.71347"
                           zFract="0.19298248"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.69147"
                           xFract="0.50969386"
                           y3="1.92047"
                           yFract="0.26516585"
                           z3="5.52712"
                           zFract="0.28723467"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.36069"
                           xFract="0.74016876"
                           y3="0.04935"
                           yFract="0.00681392"
                           z3="5.69203"
                           zFract="0.29580475"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.52841"
                           xFract="0.48717961"
                           y3="7.09753"
                           yFract="0.97998018"
                           z3="7.25322"
                           zFract="0.37693704"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.41011"
                           xFract="0.74699235"
                           y3="1.72586"
                           yFract="0.23829538"
                           z3="7.4666"
                           zFract="0.38802602"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.44438"
                           xFract="0.4755773"
                           y3="3.42579"
                           yFract="0.47301051"
                           z3="3.68859"
                           zFract="0.19168951"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.31624"
                           xFract="0.7340314"
                           y3="5.38456"
                           yFract="0.74346457"
                           z3="3.43274"
                           zFract="0.17839344"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.6014"
                           xFract="0.49725759"
                           y3="5.20836"
                           yFract="0.71913604"
                           z3="5.48348"
                           zFract="0.28496677"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.50767"
                           xFract="0.76046279"
                           y3="3.54935"
                           yFract="0.49007086"
                           z3="5.28777"
                           zFract="0.27479607"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.87779"
                           xFract="0.5354197"
                           y3="3.61406"
                           yFract="0.4990056"
                           z3="7.35542"
                           zFract="0.38224819"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.53256"
                           xFract="0.76389944"
                           y3="5.56397"
                           yFract="0.76823632"
                           z3="7.40624"
                           zFract="0.38488922"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
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                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
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                     <bond atomRefs2="a17 a19" order="S"/>
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                     <bond atomRefs2="a18 a20" order="S"/>
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                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
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                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;s6;s6s7;s7s8;s7s9;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s7s14;s13s14s15;s5;s7s10s15;s17;s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s6s8s23s24;s24s25;s8s10s18s25s26;s25s26s27;s20;s19s27s28;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s31s32s33;s6s14s16s18s23s27;s5s33s34;s16s18s20s29s35s36;s17s19s26s27s35s36s37;s10s20s27s30s37s38;s17s19s29s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.16309"
                           xFract="0.98903228"
                           y3="7.10721"
                           yFract="0.98131673"
                           z3="3.71061"
                           zFract="0.19283385"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.72772"
                           xFract="0.2385522"
                           y3="1.65962"
                           yFract="0.2291494"
                           z3="3.50716"
                           zFract="0.18226091"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.07647"
                           xFract="0.01055847"
                           y3="1.72227"
                           yFract="0.2377997"
                           z3="5.63582"
                           zFract="0.29288362"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.96133"
                           xFract="0.27080753"
                           y3="0.10886"
                           yFract="0.01503067"
                           z3="5.4206"
                           zFract="0.28169901"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.34573"
                           xFract="0.04773612"
                           y3="0.01111"
                           yFract="0.001534"
                           z3="7.17728"
                           zFract="0.37299057"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.02307"
                           xFract="0.27933218"
                           y3="2.04229"
                           yFract="0.28198595"
                           z3="7.30614"
                           zFract="0.3796872"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.13449"
                           xFract="0.01856949"
                           y3="3.43035"
                           yFract="0.47364013"
                           z3="3.77333"
                           zFract="0.1960933"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.87056"
                           xFract="0.2582746"
                           y3="5.45326"
                           yFract="0.75295021"
                           z3="3.63472"
                           zFract="0.18888998"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.04058"
                           xFract="0.9721169"
                           y3="5.43614"
                           yFract="0.7505864"
                           z3="5.5013"
                           zFract="0.28589285"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.67025"
                           xFract="0.23061712"
                           y3="3.65187"
                           yFract="0.50422615"
                           z3="5.64912"
                           zFract="0.29357479"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.95771"
                           xFract="0.96067476"
                           y3="3.6174"
                           yFract="0.49946676"
                           z3="7.42791"
                           zFract="0.38601537"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.82136"
                           xFract="0.25148139"
                           y3="5.25581"
                           yFract="0.72568762"
                           z3="7.48851"
                           zFract="0.38916464"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.70658"
                           xFract="0.51178015"
                           y3="0.12112"
                           yFract="0.01672345"
                           z3="3.72339"
                           zFract="0.193498"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.57095"
                           xFract="0.76920007"
                           y3="1.65473"
                           yFract="0.22847422"
                           z3="3.70615"
                           zFract="0.19260207"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.68618"
                           xFract="0.50896345"
                           y3="1.92772"
                           yFract="0.26616688"
                           z3="5.55339"
                           zFract="0.28859987"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.36853"
                           xFract="0.74125125"
                           y3="0.03547"
                           yFract="0.00489746"
                           z3="5.68607"
                           zFract="0.29549502"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.50506"
                           xFract="0.48395559"
                           y3="7.08564"
                           yFract="0.97833849"
                           z3="7.26314"
                           zFract="0.37745256"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.41042"
                           xFract="0.74703515"
                           y3="1.72704"
                           yFract="0.23845831"
                           z3="7.49047"
                           zFract="0.3892665"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.43699"
                           xFract="0.47455694"
                           y3="3.42513"
                           yFract="0.47291939"
                           z3="3.67573"
                           zFract="0.1910212"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.31341"
                           xFract="0.73364065"
                           y3="5.3802"
                           yFract="0.74286257"
                           z3="3.44823"
                           zFract="0.17919843"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.60716"
                           xFract="0.49805289"
                           y3="5.20345"
                           yFract="0.7184581"
                           z3="5.48932"
                           zFract="0.28527027"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.51498"
                           xFract="0.76147211"
                           y3="3.55259"
                           yFract="0.49051822"
                           z3="5.28865"
                           zFract="0.2748418"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.9041"
                           xFract="0.53905241"
                           y3="3.62056"
                           yFract="0.49990307"
                           z3="7.36177"
                           zFract="0.38257819"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.52841"
                           xFract="0.76332643"
                           y3="5.57333"
                           yFract="0.76952869"
                           z3="7.42499"
                           zFract="0.38586362"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;;s6s7;s7s8;s7s9;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s7s14;s13s14s15;s5;s7s10s15;s17;s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s6s8s23s24;s24s25;s8s10s18s25s26;s25s26s27;s20;s19s27s28;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s31s32s33;s6s14s16s18s23s27;s5s17s33s34;s16s18s20s29s35s36;s17s19s26s27s35s36s37;s10s20s27s30s37s38;s17s19s29s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.16212"
                           xFract="0.98889835"
                           y3="7.08924"
                           yFract="0.97883556"
                           z3="3.71977"
                           zFract="0.19330988"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.73319"
                           xFract="0.23930746"
                           y3="1.64269"
                           yFract="0.22681181"
                           z3="3.50756"
                           zFract="0.1822817"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.07989"
                           xFract="0.01103068"
                           y3="1.73047"
                           yFract="0.2389319"
                           z3="5.64537"
                           zFract="0.29337991"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.96047"
                           xFract="0.27068878"
                           y3="0.1022"
                           yFract="0.0141111"
                           z3="5.43307"
                           zFract="0.28234706"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.37668"
                           xFract="0.05200949"
                           y3="0.00266"
                           yFract="0.00036728"
                           z3="7.18822"
                           zFract="0.3735591"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.03536"
                           xFract="0.2810291"
                           y3="2.05006"
                           yFract="0.28305878"
                           z3="7.31618"
                           zFract="0.38020896"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.13112"
                           xFract="0.01810419"
                           y3="3.44278"
                           yFract="0.47535638"
                           z3="3.77285"
                           zFract="0.19606835"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.86742"
                           xFract="0.25784105"
                           y3="5.45358"
                           yFract="0.7529944"
                           z3="3.6409"
                           zFract="0.18921115"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.04222"
                           xFract="0.97234334"
                           y3="5.43474"
                           yFract="0.7503931"
                           z3="5.49112"
                           zFract="0.28536381"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.65853"
                           xFract="0.2289989"
                           y3="3.65912"
                           yFract="0.50522718"
                           z3="5.66581"
                           zFract="0.29444214"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.9417"
                           xFract="0.9584642"
                           y3="3.61062"
                           yFract="0.49853062"
                           z3="7.43557"
                           zFract="0.38641345"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.82065"
                           xFract="0.25138336"
                           y3="5.24038"
                           yFract="0.72355715"
                           z3="7.49821"
                           zFract="0.38966874"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.72229"
                           xFract="0.51394928"
                           y3="0.11313"
                           yFract="0.01562025"
                           z3="3.71041"
                           zFract="0.19282346"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.57879"
                           xFract="0.77028257"
                           y3="1.64962"
                           yFract="0.22776866"
                           z3="3.69798"
                           zFract="0.19217749"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.68046"
                           xFract="0.50817367"
                           y3="1.93497"
                           yFract="0.26716791"
                           z3="5.58189"
                           zFract="0.29008097"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.3773"
                           xFract="0.74246216"
                           y3="0.02027"
                           yFract="0.00279875"
                           z3="5.67893"
                           zFract="0.29512397"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.47972"
                           xFract="0.48045681"
                           y3="7.07308"
                           yFract="0.97660429"
                           z3="7.27413"
                           zFract="0.37802369"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.41085"
                           xFract="0.74709452"
                           y3="1.72767"
                           yFract="0.23854529"
                           z3="7.51586"
                           zFract="0.39058598"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.42975"
                           xFract="0.47355728"
                           y3="3.42529"
                           yFract="0.47294148"
                           z3="3.66164"
                           zFract="0.19028897"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.3109"
                           xFract="0.73329408"
                           y3="5.37544"
                           yFract="0.74220534"
                           z3="3.46691"
                           zFract="0.18016919"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.61369"
                           xFract="0.49895451"
                           y3="5.19911"
                           yFract="0.71785886"
                           z3="5.49566"
                           zFract="0.28559975"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.52241"
                           xFract="0.76249799"
                           y3="3.55621"
                           yFract="0.49101805"
                           z3="5.29046"
                           zFract="0.27493587"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.93264"
                           xFract="0.54299302"
                           y3="3.62827"
                           yFract="0.50096762"
                           z3="7.36861"
                           zFract="0.38293365"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.52357"
                           xFract="0.76265816"
                           y3="5.58362"
                           yFract="0.77094946"
                           z3="7.44523"
                           zFract="0.38691546"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;;s6s7;s7s8;s7s9;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s7s14;s13s14s15;s5;s7s10s15;s17;s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s6s8s23s24;s24s25;s8s10s18s25s26;s25s26s27;s20;s19s27s28;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s31s32s33;s6s14s16s18s23s27;s5s17s33s34;s16s18s20s29s35s36;s17s19s26s27s35s36s37;s10s20s27s30s37s38;s17s19s29s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.16164"
                           xFract="0.98883207"
                           y3="7.0702"
                           yFract="0.97620664"
                           z3="3.72947"
                           zFract="0.19381397"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.73934"
                           xFract="0.24015661"
                           y3="1.62492"
                           yFract="0.22435825"
                           z3="3.50915"
                           zFract="0.18236433"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08306"
                           xFract="0.01146838"
                           y3="1.73983"
                           yFract="0.24022426"
                           z3="5.65516"
                           zFract="0.29388868"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.95936"
                           xFract="0.27053552"
                           y3="0.09423"
                           yFract="0.01301066"
                           z3="5.44621"
                           zFract="0.28302992"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.40927"
                           xFract="0.05650931"
                           y3="7.23561"
                           yFract="0.99904536"
                           z3="7.2010"
                           zFract="0.37422326"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.04791"
                           xFract="0.28276192"
                           y3="2.05755"
                           yFract="0.28409295"
                           z3="7.32773"
                           zFract="0.38080919"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.12726"
                           xFract="0.01757122"
                           y3="3.45726"
                           yFract="0.47735568"
                           z3="3.77131"
                           zFract="0.19598832"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.86377"
                           xFract="0.25733708"
                           y3="5.45384"
                           yFract="0.7530303"
                           z3="3.6479"
                           zFract="0.18957492"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.04506"
                           xFract="0.97273547"
                           y3="5.4330"
                           yFract="0.75015285"
                           z3="5.48038"
                           zFract="0.28480567"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.64627"
                           xFract="0.22730612"
                           y3="3.66726"
                           yFract="0.5063511"
                           z3="5.68305"
                           zFract="0.29533808"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.92517"
                           xFract="0.95618185"
                           y3="3.60335"
                           yFract="0.49752683"
                           z3="7.44322"
                           zFract="0.386811"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.81979"
                           xFract="0.25126461"
                           y3="5.22355"
                           yFract="0.72123337"
                           z3="7.50814"
                           zFract="0.39018478"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.73881"
                           xFract="0.51623025"
                           y3="0.10377"
                           yFract="0.01432788"
                           z3="3.6963"
                           zFract="0.19209019"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.58673"
                           xFract="0.77137887"
                           y3="1.64517"
                           yFract="0.22715424"
                           z3="3.6891"
                           zFract="0.19171601"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.67447"
                           xFract="0.50734661"
                           y3="1.9421"
                           yFract="0.26815237"
                           z3="5.61225"
                           zFract="0.29165872"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.38684"
                           xFract="0.74377938"
                           y3="0.00394"
                           yFract="0.00054401"
                           z3="5.67079"
                           zFract="0.29470094"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.45263"
                           xFract="0.4767164"
                           y3="7.05993"
                           yFract="0.97478862"
                           z3="7.28619"
                           zFract="0.37865043"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.41139"
                           xFract="0.74716908"
                           y3="1.72749"
                           yFract="0.23852044"
                           z3="7.54254"
                           zFract="0.39197249"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.42278"
                           xFract="0.47259491"
                           y3="3.42628"
                           yFract="0.47307817"
                           z3="3.6466"
                           zFract="0.18950736"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.3087"
                           xFract="0.73299032"
                           y3="5.37029"
                           yFract="0.74149426"
                           z3="3.48867"
                           zFract="0.18130002"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.62095"
                           xFract="0.49995692"
                           y3="5.19538"
                           yFract="0.71734384"
                           z3="5.50247"
                           zFract="0.28595365"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.52982"
                           xFract="0.76352112"
                           y3="3.56006"
                           yFract="0.49154963"
                           z3="5.29323"
                           zFract="0.27507982"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.96328"
                           xFract="0.54722359"
                           y3="3.63724"
                           yFract="0.50220614"
                           z3="7.37597"
                           zFract="0.38331614"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.51814"
                           xFract="0.76190842"
                           y3="5.59488"
                           yFract="0.77250417"
                           z3="7.46683"
                           zFract="0.38803797"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;;s6s7;;s7;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s7s14;s13s14s15;s5;s7s10s15;s17;s9s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s6s8s23s24;s24s25;s8s10s18s25;s25s26s27;s20;s19s27s28;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s31s32s33;s6s14s16s23s27;s5s17s33s34;s16s18s29s35s36;s17s19s26s27s35s36s37;s10s20s27s30s37s38;s17s19s29s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.27">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.16168"
                           xFract="0.98883759"
                           y3="7.05044"
                           yFract="0.97347831"
                           z3="3.73952"
                           zFract="0.19433625"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.74602"
                           xFract="0.24107894"
                           y3="1.6066"
                           yFract="0.22182874"
                           z3="3.51208"
                           zFract="0.1825166"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.0859"
                           xFract="0.01186051"
                           y3="1.75017"
                           yFract="0.24165194"
                           z3="5.66514"
                           zFract="0.29440732"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.95812"
                           xFract="0.27036431"
                           y3="0.08502"
                           yFract="0.011739"
                           z3="5.45966"
                           zFract="0.28372889"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.44309"
                           xFract="0.06117895"
                           y3="7.22503"
                           yFract="0.99758454"
                           z3="7.2156"
                           zFract="0.37498199"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.06053"
                           xFract="0.28450441"
                           y3="2.06473"
                           yFract="0.28508432"
                           z3="7.34085"
                           zFract="0.38149101"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.12305"
                           xFract="0.01698993"
                           y3="3.47357"
                           yFract="0.47960766"
                           z3="3.76862"
                           zFract="0.19584853"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.85971"
                           xFract="0.2567765"
                           y3="5.45401"
                           yFract="0.75305377"
                           z3="3.65568"
                           zFract="0.18997924"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.04913"
                           xFract="0.97329743"
                           y3="5.43089"
                           yFract="0.74986151"
                           z3="5.46939"
                           zFract="0.28423454"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.63362"
                           xFract="0.22555949"
                           y3="3.67622"
                           yFract="0.50758824"
                           z3="5.70053"
                           zFract="0.29624648"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.90829"
                           xFract="0.95385117"
                           y3="3.59574"
                           yFract="0.49647609"
                           z3="7.45082"
                           zFract="0.38720596"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.81881"
                           xFract="0.2511293"
                           y3="5.20538"
                           yFract="0.71872458"
                           z3="7.51826"
                           zFract="0.3907107"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.75583"
                           xFract="0.51858026"
                           y3="0.09315"
                           yFract="0.01286154"
                           z3="3.68133"
                           zFract="0.19131222"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.59467"
                           xFract="0.77247518"
                           y3="1.64153"
                           yFract="0.22665165"
                           z3="3.6797"
                           zFract="0.19122751"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.66842"
                           xFract="0.50651127"
                           y3="1.94899"
                           yFract="0.2691037"
                           z3="5.64394"
                           zFract="0.2933056"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.39693"
                           xFract="0.74517254"
                           y3="7.22932"
                           yFract="0.99817688"
                           z3="5.66186"
                           zFract="0.29423687"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.42419"
                           xFract="0.4727896"
                           y3="7.04636"
                           yFract="0.97291497"
                           z3="7.29923"
                           zFract="0.3793281"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.4120"
                           xFract="0.74725331"
                           y3="1.72624"
                           yFract="0.23834785"
                           z3="7.57022"
                           zFract="0.39341097"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.41624"
                           xFract="0.47169191"
                           y3="3.42807"
                           yFract="0.47332532"
                           z3="3.63098"
                           zFract="0.18869562"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.30684"
                           xFract="0.73273351"
                           y3="5.36474"
                           yFract="0.74072796"
                           z3="3.51326"
                           zFract="0.18257792"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.6288"
                           xFract="0.5010408"
                           y3="5.19232"
                           yFract="0.71692134"
                           z3="5.50965"
                           zFract="0.28632678"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.5370"
                           xFract="0.76451248"
                           y3="3.56397"
                           yFract="0.4920895"
                           z3="5.29693"
                           zFract="0.2752721"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.99575"
                           xFract="0.55170684"
                           y3="3.64743"
                           yFract="0.50361311"
                           z3="7.38388"
                           zFract="0.38372721"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.51226"
                           xFract="0.76109655"
                           y3="5.6071"
                           yFract="0.77419143"
                           z3="7.48958"
                           zFract="0.38922025"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;;s6s7;;s7;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s7s14;s13s14s15;s5;s7s10s15;;s9s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s6s8s23s24;s24s25;s8s10s18;s5s17;s20s28;s19s27;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s31s32s33;s6s14s16s23s27;s5s17s33s34;s16s18s29s35s36;s17s19s26s27s36s37;s10s20s27s30s37s38;s17s19s28s29s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.28">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.16228"
                           xFract="0.98892044"
                           y3="7.03042"
                           yFract="0.97071408"
                           z3="3.74967"
                           zFract="0.19486373"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.75308"
                           xFract="0.24205374"
                           y3="1.5881"
                           yFract="0.21927439"
                           z3="3.51642"
                           zFract="0.18274214"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08836"
                           xFract="0.01220017"
                           y3="1.76118"
                           yFract="0.24317213"
                           z3="5.67521"
                           zFract="0.29493064"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.95686"
                           xFract="0.27019034"
                           y3="0.07471"
                           yFract="0.01031546"
                           z3="5.47295"
                           zFract="0.28441955"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.47759"
                           xFract="0.06594248"
                           y3="7.21366"
                           yFract="0.99601465"
                           z3="7.2319"
                           zFract="0.37582908"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.07296"
                           xFract="0.28622066"
                           y3="2.07151"
                           yFract="0.28602045"
                           z3="7.35554"
                           zFract="0.38225443"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.11865"
                           xFract="0.01638241"
                           y3="3.49143"
                           yFract="0.48207365"
                           z3="3.76475"
                           zFract="0.19564741"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.85534"
                           xFract="0.25617312"
                           y3="5.45408"
                           yFract="0.75306343"
                           z3="3.66414"
                           zFract="0.19041889"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.05443"
                           xFract="0.97402922"
                           y3="5.42836"
                           yFract="0.74951219"
                           z3="5.45859"
                           zFract="0.28367329"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.62078"
                           xFract="0.22378662"
                           y3="3.68582"
                           yFract="0.50891374"
                           z3="5.71789"
                           zFract="0.29714865"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.89128"
                           xFract="0.95150254"
                           y3="3.5880"
                           yFract="0.4954074"
                           z3="7.45827"
                           zFract="0.38759312"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.81771"
                           xFract="0.25097742"
                           y3="5.18602"
                           yFract="0.71605148"
                           z3="7.52858"
                           zFract="0.39124701"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.77298"
                           xFract="0.52094822"
                           y3="0.08142"
                           yFract="0.01124194"
                           z3="3.66584"
                           zFract="0.19050723"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.60255"
                           xFract="0.77356319"
                           y3="1.63885"
                           yFract="0.22628161"
                           z3="3.67003"
                           zFract="0.19072498"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.66255"
                           xFract="0.50570078"
                           y3="1.9555"
                           yFract="0.27000256"
                           z3="5.67629"
                           zFract="0.29498677"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.40734"
                           xFract="0.74660988"
                           y3="7.21171"
                           yFract="0.99574541"
                           z3="5.65237"
                           zFract="0.29374369"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.39488"
                           xFract="0.46874266"
                           y3="7.03256"
                           yFract="0.97100955"
                           z3="7.31315"
                           zFract="0.38005149"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.41264"
                           xFract="0.74734167"
                           y3="1.72372"
                           yFract="0.2379999"
                           z3="7.59849"
                           zFract="0.39488011"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.41027"
                           xFract="0.47086761"
                           y3="3.43061"
                           yFract="0.47367603"
                           z3="3.6152"
                           zFract="0.18787556"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.30532"
                           xFract="0.73252363"
                           y3="5.35884"
                           yFract="0.73991332"
                           z3="3.54023"
                           zFract="0.1839795"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.6371"
                           xFract="0.50218681"
                           y3="5.18998"
                           yFract="0.71659825"
                           z3="5.51711"
                           zFract="0.28671447"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.54376"
                           xFract="0.76544586"
                           y3="3.56774"
                           yFract="0.49261003"
                           z3="5.30154"
                           zFract="0.27551167"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.0296"
                           xFract="0.55638062"
                           y3="3.65874"
                           yFract="0.50517472"
                           z3="7.39232"
                           zFract="0.38416582"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.50612"
                           xFract="0.76024878"
                           y3="5.62022"
                           yFract="0.77600295"
                           z3="7.51314"
                           zFract="0.39044462"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;;s6s7;;s7;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s7s14;s13s14s15;s5;s7s10s15;;s9s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s6s8s23s24;s24s25;s8s10s18;s5s17;s20s28;s19s27;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s31s32s33;s6s14s16s23s27;s5s17s33s34;s16s18s29s35s36;s17s19s26s27s36s37;s10s27s30s37s38;s17s19s28s29s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.16342"
                           xFract="0.98907784"
                           y3="7.0107"
                           yFract="0.96799127"
                           z3="3.75963"
                           zFract="0.19538133"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.76033"
                           xFract="0.24305477"
                           y3="1.56983"
                           yFract="0.21675178"
                           z3="3.52222"
                           zFract="0.18304355"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09039"
                           xFract="0.01248046"
                           y3="1.77256"
                           yFract="0.24474341"
                           z3="5.68526"
                           zFract="0.29545292"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.95571"
                           xFract="0.27003155"
                           y3="0.06353"
                           yFract="0.0087718"
                           z3="5.48559"
                           zFract="0.28507643"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.5121"
                           xFract="0.07070739"
                           y3="7.20174"
                           yFract="0.99436881"
                           z3="7.24973"
                           zFract="0.37675567"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.08491"
                           xFract="0.28787064"
                           y3="2.07784"
                           yFract="0.28689446"
                           z3="7.37172"
                           zFract="0.38309527"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.11423"
                           xFract="0.01577213"
                           y3="3.51043"
                           yFract="0.48469705"
                           z3="3.75973"
                           zFract="0.19538653"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.85082"
                           xFract="0.25554903"
                           y3="5.45405"
                           yFract="0.75305929"
                           z3="3.67313"
                           zFract="0.19088608"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.06092"
                           xFract="0.97492532"
                           y3="5.4254"
                           yFract="0.74910349"
                           z3="5.44841"
                           zFract="0.28314425"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.60802"
                           xFract="0.22202481"
                           y3="3.69584"
                           yFract="0.51029724"
                           z3="5.73473"
                           zFract="0.29802379"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.87441"
                           xFract="0.94917324"
                           y3="3.58035"
                           yFract="0.49435114"
                           z3="7.46551"
                           zFract="0.38796937"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.81653"
                           xFract="0.2508145"
                           y3="5.1657"
                           yFract="0.71324582"
                           z3="7.53905"
                           zFract="0.39179112"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.78984"
                           xFract="0.52327614"
                           y3="0.06881"
                           yFract="0.00950083"
                           z3="3.65022"
                           zFract="0.18969549"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.61023"
                           xFract="0.7746236"
                           y3="1.63722"
                           yFract="0.22605655"
                           z3="3.66035"
                           zFract="0.19022193"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.6571"
                           xFract="0.50494827"
                           y3="1.96149"
                           yFract="0.27082962"
                           z3="5.70856"
                           zFract="0.29666378"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4178"
                           xFract="0.74805413"
                           y3="7.19404"
                           yFract="0.99330565"
                           z3="5.64261"
                           zFract="0.29323648"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.3653"
                           xFract="0.46465845"
                           y3="7.01878"
                           yFract="0.9691069"
                           z3="7.32781"
                           zFract="0.38081335"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.41327"
                           xFract="0.74742866"
                           y3="1.71976"
                           yFract="0.23745313"
                           z3="7.62686"
                           zFract="0.39635445"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.40505"
                           xFract="0.47014687"
                           y3="3.43385"
                           yFract="0.47412339"
                           z3="3.59972"
                           zFract="0.18707109"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.30413"
                           xFract="0.73235933"
                           y3="5.35262"
                           yFract="0.73905451"
                           z3="3.56897"
                           zFract="0.18547307"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.64565"
                           xFract="0.50336733"
                           y3="5.18839"
                           yFract="0.71637871"
                           z3="5.52473"
                           zFract="0.28711046"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.5499"
                           xFract="0.76629363"
                           y3="3.57118"
                           yFract="0.49308501"
                           z3="5.3070"
                           zFract="0.27579542"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.06429"
                           xFract="0.56117039"
                           y3="3.67099"
                           yFract="0.50686611"
                           z3="7.40124"
                           zFract="0.38462938"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.49992"
                           xFract="0.75939272"
                           y3="5.63417"
                           yFract="0.77792908"
                           z3="7.53709"
                           zFract="0.39168926"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;;s6s7;;s7;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s7s14;s13s14s15;s5;s7s10s15;;s9s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s6s8s23s24;s24s25;s8s10s18;s5s17;s20s28;s19s27;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s31s32s33;s6s14s16s23s27;s5s17s33s34;s16s18s28s29s35s36;s17s19s26s27s36s37;s10s27s30s37s38;s17s19s28s29s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.30">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.16508"
                           xFract="0.98930704"
                           y3="6.99186"
                           yFract="0.96538997"
                           z3="3.76904"
                           zFract="0.19587035"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.76759"
                           xFract="0.24405718"
                           y3="1.55221"
                           yFract="0.21431893"
                           z3="3.52943"
                           zFract="0.18341825"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09196"
                           xFract="0.01269723"
                           y3="1.78393"
                           yFract="0.2463133"
                           z3="5.69516"
                           zFract="0.29596741"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.95476"
                           xFract="0.26990038"
                           y3="0.05171"
                           yFract="0.00713978"
                           z3="5.49709"
                           zFract="0.28567406"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.54592"
                           xFract="0.07537704"
                           y3="7.18957"
                           yFract="0.99268846"
                           z3="7.26885"
                           zFract="0.3777493"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.09607"
                           xFract="0.28941154"
                           y3="2.08368"
                           yFract="0.28770081"
                           z3="7.38926"
                           zFract="0.3840068"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.10993"
                           xFract="0.01517841"
                           y3="3.5301"
                           yFract="0.48741295"
                           z3="3.75361"
                           zFract="0.19506848"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.84633"
                           xFract="0.25492908"
                           y3="5.45388"
                           yFract="0.75303582"
                           z3="3.68248"
                           zFract="0.19137198"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.06853"
                           xFract="0.97597605"
                           y3="5.42197"
                           yFract="0.7486299"
                           z3="5.43931"
                           zFract="0.28267134"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.5956"
                           xFract="0.22030994"
                           y3="3.70599"
                           yFract="0.51169868"
                           z3="5.75063"
                           zFract="0.29885009"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.85799"
                           xFract="0.94690608"
                           y3="3.57303"
                           yFract="0.49334044"
                           z3="7.47243"
                           zFract="0.38832899"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.8153"
                           xFract="0.25064466"
                           y3="5.14472"
                           yFract="0.71034904"
                           z3="7.54966"
                           zFract="0.3923425"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.80595"
                           xFract="0.5255005"
                           y3="0.05561"
                           yFract="0.00767826"
                           z3="3.63489"
                           zFract="0.18889882"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.61763"
                           xFract="0.77564534"
                           y3="1.63672"
                           yFract="0.22598751"
                           z3="3.65095"
                           zFract="0.18973343"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.65234"
                           xFract="0.50429105"
                           y3="1.9668"
                           yFract="0.27156279"
                           z3="5.73994"
                           zFract="0.29829455"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4280"
                           xFract="0.74946248"
                           y3="7.17675"
                           yFract="0.99091836"
                           z3="5.63284"
                           zFract="0.29272875"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.33607"
                           xFract="0.46062257"
                           y3="7.0053"
                           yFract="0.96724567"
                           z3="7.34302"
                           zFract="0.38160379"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.41384"
                           xFract="0.74750736"
                           y3="1.71425"
                           yFract="0.23669235"
                           z3="7.65482"
                           zFract="0.39780748"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.40071"
                           xFract="0.46954763"
                           y3="3.4377"
                           yFract="0.47465497"
                           z3="3.58501"
                           zFract="0.18630664"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.30326"
                           xFract="0.7322392"
                           y3="5.34617"
                           yFract="0.73816393"
                           z3="3.59876"
                           zFract="0.1870212"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.65421"
                           xFract="0.50454924"
                           y3="5.18755"
                           yFract="0.71626273"
                           z3="5.53238"
                           zFract="0.28750802"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.55526"
                           xFract="0.7670337"
                           y3="3.57408"
                           yFract="0.49348542"
                           z3="5.3132"
                           zFract="0.27611762"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.09917"
                           xFract="0.56598639"
                           y3="3.68395"
                           yFract="0.50865555"
                           z3="7.41055"
                           zFract="0.3851132"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.49386"
                           xFract="0.758556"
                           y3="5.64878"
                           yFract="0.77994633"
                           z3="7.56101"
                           zFract="0.39293234"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;;s6s7;;s7;s2s3;s11;s11s12;s2s3s11s12s13;s3s6s7s14;s13s14s15;s5;s7s10s15;;s9s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s6s8s23s24;s24s25;s8s10;s5s17;s20;s19s27;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s31s32s33;s6s14s16s23s27s33;s5s17s33s34;s16s18s28s29s35s36;s17s19s26s27s36s37;s10s27s30s37s38;s17s19s28s29s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.31">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.16721"
                           xFract="0.98960114"
                           y3="6.97448"
                           yFract="0.96299025"
                           z3="3.77758"
                           zFract="0.19631416"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.77468"
                           xFract="0.24503612"
                           y3="1.53565"
                           yFract="0.21203244"
                           z3="3.53798"
                           zFract="0.18386257"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09307"
                           xFract="0.01285049"
                           y3="1.79495"
                           yFract="0.24783487"
                           z3="5.70477"
                           zFract="0.29646683"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.95409"
                           xFract="0.26980787"
                           y3="0.03953"
                           yFract="0.00545804"
                           z3="5.50702"
                           zFract="0.28619011"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.57837"
                           xFract="0.07985752"
                           y3="7.17745"
                           yFract="0.99101501"
                           z3="7.28899"
                           zFract="0.37879594"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.10614"
                           xFract="0.29080194"
                           y3="2.08901"
                           yFract="0.28843674"
                           z3="7.40794"
                           zFract="0.38497756"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.10589"
                           xFract="0.01462059"
                           y3="3.54997"
                           yFract="0.49015647"
                           z3="3.7465"
                           zFract="0.19469899"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.84204"
                           xFract="0.25433675"
                           y3="5.45359"
                           yFract="0.75299578"
                           z3="3.69197"
                           zFract="0.19186516"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.07713"
                           xFract="0.97716349"
                           y3="5.41806"
                           yFract="0.74809003"
                           z3="5.43174"
                           zFract="0.28227794"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.58379"
                           xFract="0.21867929"
                           y3="3.71596"
                           yFract="0.51307528"
                           z3="5.7652"
                           zFract="0.29960727"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.84232"
                           xFract="0.94474247"
                           y3="3.56628"
                           yFract="0.49240845"
                           z3="7.47897"
                           zFract="0.38866887"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.81408"
                           xFract="0.25047622"
                           y3="5.12341"
                           yFract="0.7074067"
                           z3="7.56038"
                           zFract="0.3928996"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.82092"
                           xFract="0.52756746"
                           y3="0.04209"
                           yFract="0.00581151"
                           z3="3.62024"
                           zFract="0.18813748"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.62462"
                           xFract="0.77661047"
                           y3="1.63737"
                           yFract="0.22607726"
                           z3="3.64211"
                           zFract="0.18927403"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.64846"
                           xFract="0.50375532"
                           y3="1.97135"
                           yFract="0.27219102"
                           z3="5.76973"
                           zFract="0.29984268"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43769"
                           xFract="0.75080041"
                           y3="7.16024"
                           yFract="0.98863877"
                           z3="5.62334"
                           zFract="0.29223505"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.30782"
                           xFract="0.45672199"
                           y3="6.99234"
                           yFract="0.96545624"
                           z3="7.35862"
                           zFract="0.38241449"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.4143"
                           xFract="0.74757087"
                           y3="1.70717"
                           yFract="0.23571479"
                           z3="7.68188"
                           zFract="0.39921374"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.39737"
                           xFract="0.46908647"
                           y3="3.44207"
                           yFract="0.47525835"
                           z3="3.57149"
                           zFract="0.18560403"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.30267"
                           xFract="0.73215774"
                           y3="5.33957"
                           yFract="0.73725265"
                           z3="3.62881"
                           zFract="0.18858285"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.66256"
                           xFract="0.50570216"
                           y3="5.18745"
                           yFract="0.71624892"
                           z3="5.53996"
                           zFract="0.28790194"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.5597"
                           xFract="0.76764675"
                           y3="3.57625"
                           yFract="0.49378504"
                           z3="5.3200"
                           zFract="0.27647101"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.13357"
                           xFract="0.57073611"
                           y3="3.69733"
                           yFract="0.51050297"
                           z3="7.42015"
                           zFract="0.3856121"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.48815"
                           xFract="0.7577676"
                           y3="5.66394"
                           yFract="0.78203952"
                           z3="7.58446"
                           zFract="0.394151"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;;s6s7;;s7;s2s3;s11;s11s12;s2s3s11s12s13;s3s6s7s14;s13s14s15;s5;s7s10s15;;s9s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s6s8s23s24;s24s25;s8s10;s5s17;s20;s19s27;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s31s32s33;s6s14s16s23s27s33;s5s17s33s34s35;s16s18s28s29s35s36;s17s19s26s27s36s37;s10s27s30s37s38;s17s19s28s29s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.32">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.16976"
                           xFract="0.98995323"
                           y3="6.95906"
                           yFract="0.96086116"
                           z3="3.78495"
                           zFract="0.19669717"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.78145"
                           xFract="0.24597088"
                           y3="1.52047"
                           yFract="0.20993648"
                           z3="3.54771"
                           zFract="0.18436823"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09373"
                           xFract="0.01294162"
                           y3="1.80528"
                           yFract="0.24926117"
                           z3="5.71397"
                           zFract="0.29694493"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.95375"
                           xFract="0.26976093"
                           y3="0.02726"
                           yFract="0.00376388"
                           z3="5.51502"
                           zFract="0.28660585"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.60883"
                           xFract="0.08406324"
                           y3="7.16565"
                           yFract="0.98938574"
                           z3="7.30986"
                           zFract="0.37988052"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.11487"
                           xFract="0.29200732"
                           y3="2.09382"
                           yFract="0.28910087"
                           z3="7.42755"
                           zFract="0.38599666"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.10219"
                           xFract="0.01410972"
                           y3="3.56954"
                           yFract="0.49285857"
                           z3="3.73855"
                           zFract="0.19428584"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.83814"
                           xFract="0.25379826"
                           y3="5.45315"
                           yFract="0.75293503"
                           z3="3.70142"
                           zFract="0.19235626"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.08658"
                           xFract="0.97846828"
                           y3="5.4137"
                           yFract="0.74748803"
                           z3="5.42603"
                           zFract="0.2819812"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.57283"
                           xFract="0.217166"
                           y3="3.72541"
                           yFract="0.51438007"
                           z3="5.77811"
                           zFract="0.30027818"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.82765"
                           xFract="0.94271693"
                           y3="3.56028"
                           yFract="0.49158001"
                           z3="7.48508"
                           zFract="0.38898639"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.8129"
                           xFract="0.25031329"
                           y3="5.10209"
                           yFract="0.70446297"
                           z3="7.57123"
                           zFract="0.39346346"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.83439"
                           xFract="0.52942731"
                           y3="0.02857"
                           yFract="0.00394476"
                           z3="3.60662"
                           zFract="0.18742967"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.63112"
                           xFract="0.77750795"
                           y3="1.63912"
                           yFract="0.22631889"
                           z3="3.63406"
                           zFract="0.18885568"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.64565"
                           xFract="0.50336733"
                           y3="1.97506"
                           yFract="0.27270327"
                           z3="5.7973"
                           zFract="0.30127545"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44663"
                           xFract="0.75203479"
                           y3="7.14487"
                           yFract="0.98651658"
                           z3="5.61435"
                           zFract="0.29176786"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.28109"
                           xFract="0.45303129"
                           y3="6.98014"
                           yFract="0.96377175"
                           z3="7.37443"
                           zFract="0.38323611"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.4146"
                           xFract="0.7476123"
                           y3="1.69858"
                           yFract="0.23452874"
                           z3="7.70763"
                           zFract="0.40055192"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.3951"
                           xFract="0.46877304"
                           y3="3.44684"
                           yFract="0.47591696"
                           z3="3.55949"
                           zFract="0.18498041"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.30232"
                           xFract="0.73210941"
                           y3="5.33291"
                           yFract="0.73633308"
                           z3="3.65838"
                           zFract="0.19011955"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.67047"
                           xFract="0.50679432"
                           y3="5.18806"
                           yFract="0.71633315"
                           z3="5.54736"
                           zFract="0.28828651"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.56317"
                           xFract="0.76812586"
                           y3="3.57756"
                           yFract="0.49396592"
                           z3="5.32728"
                           zFract="0.27684934"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.16688"
                           xFract="0.57533534"
                           y3="3.71081"
                           yFract="0.5123642"
                           z3="7.42994"
                           zFract="0.38612086"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.48295"
                           xFract="0.75704961"
                           y3="5.67951"
                           yFract="0.78418932"
                           z3="7.60705"
                           zFract="0.39532496"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a39" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;;s6s7;;s7;s2s3;s11;s11s12;s2s3s11s12s13;s3s6s7s13s14;s13s14s15;s5;s7s10s15;;s9s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s6s8s23s24;s24s25;s8s10;s5s17;s9s20;s19s27;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s31s32s33;s6s14s16s23s33;s5s17s28s33s34s35;s16s18s28s29s35s36;s17s19s26s27s36s37;s10s19s27s30s37s38;s19s28s29s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.33">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.17263"
                           xFract="0.9903495"
                           y3="6.9460"
                           yFract="0.95905792"
                           z3="3.79094"
                           zFract="0.19700846"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.78782"
                           xFract="0.24685041"
                           y3="1.50693"
                           yFract="0.20806697"
                           z3="3.55846"
                           zFract="0.18492688"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09398"
                           xFract="0.01297614"
                           y3="1.81468"
                           yFract="0.25055906"
                           z3="5.72268"
                           zFract="0.29739758"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.95375"
                           xFract="0.26976093"
                           y3="0.01514"
                           yFract="0.00209043"
                           z3="5.52091"
                           zFract="0.28691195"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.63686"
                           xFract="0.08793343"
                           y3="7.15442"
                           yFract="0.98783518"
                           z3="7.33119"
                           zFract="0.380989"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.12211"
                           xFract="0.29300697"
                           y3="2.09815"
                           yFract="0.28969873"
                           z3="7.44783"
                           zFract="0.38705058"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.09889"
                           xFract="0.01365408"
                           y3="3.58843"
                           yFract="0.49546677"
                           z3="3.72991"
                           zFract="0.19383684"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.83479"
                           xFract="0.25333572"
                           y3="5.45256"
                           yFract="0.75285356"
                           z3="3.71064"
                           zFract="0.19283541"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.09671"
                           xFract="0.97986696"
                           y3="5.4089"
                           yFract="0.74682528"
                           z3="5.42246"
                           zFract="0.28179567"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.56291"
                           xFract="0.21579632"
                           y3="3.73407"
                           yFract="0.51557579"
                           z3="5.7891"
                           zFract="0.30084931"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.81419"
                           xFract="0.94085846"
                           y3="3.55516"
                           yFract="0.49087307"
                           z3="7.49073"
                           zFract="0.38928001"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.81181"
                           xFract="0.25016279"
                           y3="5.08104"
                           yFract="0.70155653"
                           z3="7.58221"
                           zFract="0.39403407"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.84614"
                           xFract="0.53104967"
                           y3="0.01529"
                           yFract="0.00211114"
                           z3="3.59428"
                           zFract="0.18678839"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.63705"
                           xFract="0.77832673"
                           y3="1.64192"
                           yFract="0.2267055"
                           z3="3.62699"
                           zFract="0.18848827"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.6440"
                           xFract="0.50313951"
                           y3="1.97791"
                           yFract="0.27309678"
                           z3="5.82222"
                           zFract="0.30257049"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45466"
                           xFract="0.75314352"
                           y3="7.1309"
                           yFract="0.98458769"
                           z3="5.60605"
                           zFract="0.29133652"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.25631"
                           xFract="0.44960983"
                           y3="6.96885"
                           yFract="0.9622129"
                           z3="7.39031"
                           zFract="0.38406136"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.41469"
                           xFract="0.74762472"
                           y3="1.68857"
                           yFract="0.23314662"
                           z3="7.73173"
                           zFract="0.40180436"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.39393"
                           xFract="0.4686115"
                           y3="3.45189"
                           yFract="0.47661423"
                           z3="3.54928"
                           zFract="0.18444982"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.30218"
                           xFract="0.73209008"
                           y3="5.32626"
                           yFract="0.73541489"
                           z3="3.68681"
                           zFract="0.19159701"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.67775"
                           xFract="0.50779949"
                           y3="5.18931"
                           yFract="0.71650574"
                           z3="5.55453"
                           zFract="0.28865912"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.56563"
                           xFract="0.76846552"
                           y3="3.57791"
                           yFract="0.49401424"
                           z3="5.3349"
                           zFract="0.27724533"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.19859"
                           xFract="0.57971365"
                           y3="3.72409"
                           yFract="0.51419781"
                           z3="7.43982"
                           zFract="0.38663431"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.4784"
                           xFract="0.75642138"
                           y3="5.69537"
                           yFract="0.78637917"
                           z3="7.62851"
                           zFract="0.3964402"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a39" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;;s6s7;;s7;s2s3;s11;s11s12;s2s3s11s12s13;s3s6s7s13s14;s13s14s15;s5;s7s10s15;;s9s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s6s23s24;s24s25;s8s10;s5s17;s9s20;s19s27;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s31s32s33;s6s14s16s23s33s34;s5s17s28s33s34s35;s16s18s28s29s35s36;s17s19s26s27s36s37;s10s19s27s30s37s38;s19s28s29s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.34">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.17575"
                           xFract="0.99078029"
                           y3="6.93554"
                           yFract="0.95761367"
                           z3="3.7954"
                           zFract="0.19724024"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.7937"
                           xFract="0.24766228"
                           y3="1.49515"
                           yFract="0.20644046"
                           z3="3.57003"
                           zFract="0.18552816"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09386"
                           xFract="0.01295957"
                           y3="1.82293"
                           yFract="0.25169816"
                           z3="5.73083"
                           zFract="0.29782112"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.95408"
                           xFract="0.26980649"
                           y3="0.00334"
                           yFract="0.00046117"
                           z3="5.5246"
                           zFract="0.28710371"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.66217"
                           xFract="0.09142807"
                           y3="7.14393"
                           yFract="0.98638679"
                           z3="7.35275"
                           zFract="0.38210944"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.12777"
                           xFract="0.29378846"
                           y3="2.10202"
                           yFract="0.29023307"
                           z3="7.46857"
                           zFract="0.3881284"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.09602"
                           xFract="0.01325781"
                           y3="3.60631"
                           yFract="0.49793553"
                           z3="3.72075"
                           zFract="0.19336081"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.8321"
                           xFract="0.2529643"
                           y3="5.45181"
                           yFract="0.75275001"
                           z3="3.7195"
                           zFract="0.19329585"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.10736"
                           xFract="0.98133745"
                           y3="5.40373"
                           yFract="0.74611144"
                           z3="5.42119"
                           zFract="0.28172967"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.55417"
                           xFract="0.21458955"
                           y3="3.74169"
                           yFract="0.5166279"
                           z3="5.79804"
                           zFract="0.3013139"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.80209"
                           xFract="0.93918777"
                           y3="3.55101"
                           yFract="0.49030007"
                           z3="7.49593"
                           zFract="0.38955025"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.81086"
                           xFract="0.25003162"
                           y3="5.06047"
                           yFract="0.69871636"
                           z3="7.59337"
                           zFract="0.39461403"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.85599"
                           xFract="0.5324097"
                           y3="0.00249"
                           yFract="0.0003438"
                           z3="3.58341"
                           zFract="0.18622349"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.64236"
                           xFract="0.7790599"
                           y3="1.64567"
                           yFract="0.22722327"
                           z3="3.62099"
                           zFract="0.18817646"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.64354"
                           xFract="0.503076"
                           y3="1.9799"
                           yFract="0.27337155"
                           z3="5.84423"
                           zFract="0.30371432"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.46167"
                           xFract="0.75411141"
                           y3="7.11852"
                           yFract="0.98287834"
                           z3="5.59859"
                           zFract="0.29094884"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.23378"
                           xFract="0.44649904"
                           y3="6.95858"
                           yFract="0.96079488"
                           z3="7.40614"
                           zFract="0.38488402"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.41456"
                           xFract="0.74760677"
                           y3="1.67729"
                           yFract="0.23158915"
                           z3="7.75396"
                           zFract="0.40295961"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.39386"
                           xFract="0.46860183"
                           y3="3.45714"
                           yFract="0.47733912"
                           z3="3.54101"
                           zFract="0.18402004"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.30221"
                           xFract="0.73209423"
                           y3="5.3197"
                           yFract="0.73450913"
                           z3="3.71357"
                           zFract="0.19298768"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.68427"
                           xFract="0.50869973"
                           y3="5.19113"
                           yFract="0.71675703"
                           z3="5.56146"
                           zFract="0.28901926"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.56713"
                           xFract="0.76867263"
                           y3="3.57722"
                           yFract="0.49391897"
                           z3="5.34274"
                           zFract="0.27765277"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.22831"
                           xFract="0.58381719"
                           y3="3.7369"
                           yFract="0.51596653"
                           z3="7.44969"
                           zFract="0.38714724"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.4746"
                           xFract="0.7558967"
                           y3="5.71144"
                           yFract="0.78859801"
                           z3="7.64862"
                           zFract="0.39748528"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a39" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;;s6s7;;s7;s2s3;s11;s11s12;s2s3s11s12s13;s3s7s13s14;s13s14s15;s5;s7s10s15;;s9s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s6s23s24;s24s25;s8s10;s5s17;s9s20;s19s27;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s16s23s33s34;s5s17s28s33s34s35;s16s18s28s29s35s36;s17s19s26s27s36s37;s10s19s27s30s37s38;s19s28s29s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.35">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.17903"
                           xFract="0.99123317"
                           y3="6.92778"
                           yFract="0.95654222"
                           z3="3.79826"
                           zFract="0.19738887"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.79908"
                           xFract="0.24840511"
                           y3="1.4852"
                           yFract="0.20506663"
                           z3="3.58226"
                           zFract="0.18616373"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09342"
                           xFract="0.01289882"
                           y3="1.82992"
                           yFract="0.2526633"
                           z3="5.7384"
                           zFract="0.29821452"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.95471"
                           xFract="0.26989348"
                           y3="7.23453"
                           yFract="0.99889624"
                           z3="5.52615"
                           zFract="0.28718426"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.6846"
                           xFract="0.09452506"
                           y3="7.1343"
                           yFract="0.98505714"
                           z3="7.37433"
                           zFract="0.38323091"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.13185"
                           xFract="0.2943518"
                           y3="2.10551"
                           yFract="0.29071495"
                           z3="7.48956"
                           zFract="0.38921921"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.09357"
                           xFract="0.01291953"
                           y3="3.62297"
                           yFract="0.50023583"
                           z3="3.71121"
                           zFract="0.19286503"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.83017"
                           xFract="0.25269782"
                           y3="5.4509"
                           yFract="0.75262436"
                           z3="3.72788"
                           zFract="0.19373134"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.11836"
                           xFract="0.98285625"
                           y3="5.39826"
                           yFract="0.74535618"
                           z3="5.42226"
                           zFract="0.28178528"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.5467"
                           xFract="0.21355815"
                           y3="3.74808"
                           yFract="0.51751019"
                           z3="5.80485"
                           zFract="0.30166781"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.79142"
                           xFract="0.93771453"
                           y3="3.54785"
                           yFract="0.48986375"
                           z3="7.50069"
                           zFract="0.38979762"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.81006"
                           xFract="0.24992116"
                           y3="5.04053"
                           yFract="0.69596318"
                           z3="7.60474"
                           zFract="0.39520491"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.8639"
                           xFract="0.53350186"
                           y3="7.23284"
                           yFract="0.9986629"
                           z3="3.57412"
                           zFract="0.18574071"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.64702"
                           xFract="0.77970332"
                           y3="1.65026"
                           yFract="0.22785703"
                           z3="3.61616"
                           zFract="0.18792545"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.64425"
                           xFract="0.50317403"
                           y3="1.98107"
                           yFract="0.27353309"
                           z3="5.86326"
                           zFract="0.30470327"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.46762"
                           xFract="0.75493295"
                           y3="7.10784"
                           yFract="0.98140372"
                           z3="5.59206"
                           zFract="0.29060949"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.2137"
                           xFract="0.44372652"
                           y3="6.94941"
                           yFract="0.95952875"
                           z3="7.42182"
                           zFract="0.38569888"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.41418"
                           xFract="0.74755431"
                           y3="1.66488"
                           yFract="0.22987566"
                           z3="7.77422"
                           zFract="0.40401249"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.39486"
                           xFract="0.4687399"
                           y3="3.4625"
                           yFract="0.47807919"
                           z3="3.53473"
                           zFract="0.18369368"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.30241"
                           xFract="0.73212184"
                           y3="5.31327"
                           yFract="0.73362132"
                           z3="3.73828"
                           zFract="0.19427181"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.68991"
                           xFract="0.50947846"
                           y3="5.19345"
                           yFract="0.71707736"
                           z3="5.56814"
                           zFract="0.28936641"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.56774"
                           xFract="0.76875686"
                           y3="3.57547"
                           yFract="0.49367734"
                           z3="5.35068"
                           zFract="0.27806539"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.25578"
                           xFract="0.58761007"
                           y3="3.74902"
                           yFract="0.51763998"
                           z3="7.4595"
                           zFract="0.38765705"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.47161"
                           xFract="0.75548386"
                           y3="5.72767"
                           yFract="0.79083894"
                           z3="7.66727"
                           zFract="0.39845449"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a19 a39" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;;;s8;;s2s3;s11;s11s12;s2s3s11s12s13;s3s13s14;s8s13s14s15;s5;s7s10s15;;s9s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;;s24;s10;s5s17s25;s8s9s20;s19s27;s2s12s14s22s23;s31;s12s14s16s25s31s32;s22s23s26s31s32s33;s6s14s16s23s33s34;s5s17s25s28s33s34s35;s8s16s18s28s29s35s36;s17s19s26s27s36s37;s10s19s27s30s37s38;s19s28s29s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.36">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.18242"
                           xFract="0.99170124"
                           y3="6.92273"
                           yFract="0.95584495"
                           z3="3.79955"
                           zFract="0.19745591"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.80393"
                           xFract="0.24907477"
                           y3="1.4771"
                           yFract="0.20394824"
                           z3="3.59497"
                           zFract="0.18682424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09272"
                           xFract="0.01280217"
                           y3="1.83557"
                           yFract="0.25344341"
                           z3="5.74539"
                           zFract="0.29857777"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.9556"
                           xFract="0.27001636"
                           y3="7.22374"
                           yFract="0.99740643"
                           z3="5.52569"
                           zFract="0.28716035"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.70414"
                           xFract="0.09722301"
                           y3="7.1256"
                           yFract="0.9838559"
                           z3="7.39577"
                           zFract="0.38434511"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.13439"
                           xFract="0.29470251"
                           y3="2.10867"
                           yFract="0.29115126"
                           z3="7.51063"
                           zFract="0.39031418"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.09149"
                           xFract="0.01263234"
                           y3="3.63826"
                           yFract="0.50234697"
                           z3="3.70143"
                           zFract="0.19235678"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.82906"
                           xFract="0.25254455"
                           y3="5.44982"
                           yFract="0.75247524"
                           z3="3.73571"
                           zFract="0.19413825"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.12956"
                           xFract="0.98440268"
                           y3="5.39261"
                           yFract="0.74457606"
                           z3="5.42566"
                           zFract="0.28196197"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.54055"
                           xFract="0.21270899"
                           y3="3.75311"
                           yFract="0.5182047"
                           z3="5.80955"
                           zFract="0.30191206"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.78224"
                           xFract="0.93644702"
                           y3="3.54568"
                           yFract="0.48956414"
                           z3="7.50506"
                           zFract="0.39002472"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.80944"
                           xFract="0.24983555"
                           y3="5.0213"
                           yFract="0.69330802"
                           z3="7.61636"
                           zFract="0.39580878"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.86985"
                           xFract="0.53432339"
                           y3="7.22143"
                           yFract="0.99708748"
                           z3="3.56645"
                           zFract="0.18534211"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.65101"
                           xFract="0.78025423"
                           y3="1.65558"
                           yFract="0.22859158"
                           z3="3.61249"
                           zFract="0.18773473"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.64608"
                           xFract="0.50342671"
                           y3="1.98146"
                           yFract="0.27358694"
                           z3="5.87937"
                           zFract="0.30554048"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.47252"
                           xFract="0.75560951"
                           y3="7.09886"
                           yFract="0.98016382"
                           z3="5.58652"
                           zFract="0.29032158"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.19612"
                           xFract="0.44129919"
                           y3="6.94132"
                           yFract="0.95841174"
                           z3="7.43731"
                           zFract="0.38650387"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.41355"
                           xFract="0.74746732"
                           y3="1.6515"
                           yFract="0.22802824"
                           z3="7.79249"
                           zFract="0.40496195"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.39687"
                           xFract="0.46901743"
                           y3="3.4679"
                           yFract="0.47882479"
                           z3="3.53044"
                           zFract="0.18347073"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.30275"
                           xFract="0.73216879"
                           y3="5.30702"
                           yFract="0.73275836"
                           z3="3.7607"
                           zFract="0.19543694"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.69462"
                           xFract="0.51012879"
                           y3="5.1962"
                           yFract="0.71745706"
                           z3="5.57461"
                           zFract="0.28970264"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.56753"
                           xFract="0.76872786"
                           y3="3.57268"
                           yFract="0.49329212"
                           z3="5.35866"
                           zFract="0.2784801"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.28086"
                           xFract="0.59107295"
                           y3="3.76032"
                           yFract="0.51920021"
                           z3="7.46921"
                           zFract="0.38816166"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.46943"
                           xFract="0.75518286"
                           y3="5.74405"
                           yFract="0.79310058"
                           z3="7.68444"
                           zFract="0.39934678"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a19 a39" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;;;s8;;s2s3;s11;s11s12;s2s3s11s12s13;s3s13s14;s8s13s14s15;s5;s7s10s15;;s9s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;;s24;s10;s5s17s25;s8s9s20;s19s27;s2s12s14s22s23;s31;s12s14s16s25s31s32;s22s23s26s31s32s33;s6s14s16s23s33s34;s5s17s25s28s33s34s35;s8s16s18s28s29s36;s17s19s26s27s36s37;s19s27s30s37s38;s19s28s29s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.37">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.18584"
                           xFract="0.99217345"
                           y3="6.92029"
                           yFract="0.95550805"
                           z3="3.79932"
                           zFract="0.19744395"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.80828"
                           xFract="0.24967539"
                           y3="1.47078"
                           yFract="0.20307561"
                           z3="3.60802"
                           zFract="0.18750243"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09179"
                           xFract="0.01267376"
                           y3="1.83987"
                           yFract="0.25403713"
                           z3="5.75183"
                           zFract="0.29891245"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.95669"
                           xFract="0.27016686"
                           y3="7.21351"
                           yFract="0.99599394"
                           z3="5.52346"
                           zFract="0.28704446"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.72082"
                           xFract="0.09952608"
                           y3="7.11784"
                           yFract="0.98278445"
                           z3="7.41693"
                           zFract="0.38544476"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.13549"
                           xFract="0.29485439"
                           y3="2.11156"
                           yFract="0.29155029"
                           z3="7.53164"
                           zFract="0.39140603"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.08975"
                           xFract="0.01239209"
                           y3="3.6521"
                           yFract="0.50425791"
                           z3="3.69149"
                           zFract="0.19184022"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.82881"
                           xFract="0.25251004"
                           y3="5.44857"
                           yFract="0.75230265"
                           z3="3.74294"
                           zFract="0.19451398"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.14082"
                           xFract="0.98595738"
                           y3="5.38688"
                           yFract="0.7437849"
                           z3="5.43128"
                           zFract="0.28225403"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.53578"
                           xFract="0.21205038"
                           y3="3.75668"
                           yFract="0.51869763"
                           z3="5.8122"
                           zFract="0.30204977"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.77455"
                           xFract="0.93538523"
                           y3="3.54445"
                           yFract="0.48939431"
                           z3="7.50908"
                           zFract="0.39023363"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.80903"
                           xFract="0.24977894"
                           y3="5.0028"
                           yFract="0.69075367"
                           z3="7.62827"
                           zFract="0.39642772"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.8739"
                           xFract="0.53488259"
                           y3="7.21084"
                           yFract="0.99562528"
                           z3="3.56041"
                           zFract="0.18502822"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.65433"
                           xFract="0.78071264"
                           y3="1.66154"
                           yFract="0.2294145"
                           z3="3.60999"
                           zFract="0.18760481"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.6489"
                           xFract="0.50381607"
                           y3="1.98113"
                           yFract="0.27354138"
                           z3="5.89271"
                           zFract="0.30623374"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4764"
                           xFract="0.75614523"
                           y3="7.09159"
                           yFract="0.97916003"
                           z3="5.58197"
                           zFract="0.29008513"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.18105"
                           xFract="0.43921843"
                           y3="6.9343"
                           yFract="0.95744246"
                           z3="7.45256"
                           zFract="0.38729639"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.41268"
                           xFract="0.7473472"
                           y3="1.63728"
                           yFract="0.22606484"
                           z3="7.80878"
                           zFract="0.40580851"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.39983"
                           xFract="0.46942613"
                           y3="3.4733"
                           yFract="0.47957038"
                           z3="3.52807"
                           zFract="0.18334757"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.30325"
                           xFract="0.73223782"
                           y3="5.30096"
                           yFract="0.73192163"
                           z3="3.78069"
                           zFract="0.19647578"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.69836"
                           xFract="0.51064518"
                           y3="5.19933"
                           yFract="0.71788923"
                           z3="5.58092"
                           zFract="0.29003056"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.56662"
                           xFract="0.76860222"
                           y3="3.56886"
                           yFract="0.49276468"
                           z3="5.36659"
                           zFract="0.27889221"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.30347"
                           xFract="0.59419479"
                           y3="3.77068"
                           yFract="0.52063065"
                           z3="7.47879"
                           zFract="0.38865951"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.46809"
                           xFract="0.75499784"
                           y3="5.7606"
                           yFract="0.7953857"
                           z3="7.70015"
                           zFract="0.4001632"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a19 a39" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;;;s8;;s2s3;s11;s11s12;s2s3s11s12s13;s3s13s14;s8s13s14s15;s5;s7s10s15s16;;s9s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;;s24;s10;s5s17s25;s8s9s20;s19s27;s2s12s14s22s23;s31;s12s14s16s25s31s32;s22s23s26s31s32s33;s6s14s16s23s33s34;s5s17s25s28s33s34s35;s8s16s18s28s29s36;s17s19s26s27s36s37;s19s27s30s37s38;s19s28s29s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.38">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.18925"
                           xFract="0.99264428"
                           y3="6.92031"
                           yFract="0.95551081"
                           z3="3.7977"
                           zFract="0.19735976"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.81216"
                           xFract="0.25021111"
                           y3="1.4662"
                           yFract="0.20244324"
                           z3="3.62131"
                           zFract="0.18819309"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09067"
                           xFract="0.01251912"
                           y3="1.84282"
                           yFract="0.25444445"
                           z3="5.75773"
                           zFract="0.29921906"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.95796"
                           xFract="0.27034222"
                           y3="7.20385"
                           yFract="0.99466015"
                           z3="5.5197"
                           zFract="0.28684906"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.73477"
                           xFract="0.1014522"
                           y3="7.11101"
                           yFract="0.98184141"
                           z3="7.4377"
                           zFract="0.38652414"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.13528"
                           xFract="0.2948254"
                           y3="2.11422"
                           yFract="0.29191757"
                           z3="7.55246"
                           zFract="0.39248801"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.0883"
                           xFract="0.01219188"
                           y3="3.66447"
                           yFract="0.50596588"
                           z3="3.68148"
                           zFract="0.19132002"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.82942"
                           xFract="0.25259426"
                           y3="5.44716"
                           yFract="0.75210797"
                           z3="3.74953"
                           zFract="0.19485645"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.15202"
                           xFract="0.9875038"
                           y3="5.38122"
                           yFract="0.74300341"
                           z3="5.43898"
                           zFract="0.28265419"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.5324"
                           xFract="0.2115837"
                           y3="3.75872"
                           yFract="0.5189793"
                           z3="5.81289"
                           zFract="0.30208563"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.76832"
                           xFract="0.93452504"
                           y3="3.54408"
                           yFract="0.48934322"
                           z3="7.51282"
                           zFract="0.39042799"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.80883"
                           xFract="0.24975133"
                           y3="4.98504"
                           yFract="0.68830148"
                           z3="7.6405"
                           zFract="0.3970633"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.87615"
                           xFract="0.53519326"
                           y3="7.20112"
                           yFract="0.99428321"
                           z3="3.55598"
                           zFract="0.184798"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.65697"
                           xFract="0.78107715"
                           y3="1.66802"
                           yFract="0.23030921"
                           z3="3.60862"
                           zFract="0.18753361"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.65262"
                           xFract="0.50432971"
                           y3="1.98013"
                           yFract="0.27340331"
                           z3="5.90348"
                           zFract="0.30679343"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.47931"
                           xFract="0.75654703"
                           y3="7.08595"
                           yFract="0.97838129"
                           z3="5.57841"
                           zFract="0.28990012"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.16844"
                           xFract="0.43747732"
                           y3="6.9283"
                           yFract="0.95661402"
                           z3="7.46754"
                           zFract="0.38807487"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.41156"
                           xFract="0.74719255"
                           y3="1.62235"
                           yFract="0.2240034"
                           z3="7.82319"
                           zFract="0.40655737"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.40368"
                           xFract="0.46995771"
                           y3="3.47864"
                           yFract="0.48030769"
                           z3="3.52753"
                           zFract="0.18331951"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.30392"
                           xFract="0.73233033"
                           y3="5.29513"
                           yFract="0.73111667"
                           z3="3.79821"
                           zFract="0.19738627"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.70114"
                           xFract="0.51102903"
                           y3="5.20276"
                           yFract="0.71836282"
                           z3="5.58713"
                           zFract="0.29035328"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.56508"
                           xFract="0.76838958"
                           y3="3.56405"
                           yFract="0.49210054"
                           z3="5.37443"
                           zFract="0.27929964"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.32362"
                           xFract="0.59697697"
                           y3="3.78004"
                           yFract="0.52192302"
                           z3="7.48826"
                           zFract="0.38915165"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.46755"
                           xFract="0.75492328"
                           y3="5.77735"
                           yFract="0.79769843"
                           z3="7.71447"
                           zFract="0.40090739"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a19 a39" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;;;s8;;s2s3;s11;s11s12;s2s3s11s12s13;s3s13s14;s8s13s14s15;s5;s7s10s15s16;;s9s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;;s24;s10;s5s17s25;s8s9s20;s19s27;s2s12s14s22s23;s31;s12s14s16s25s31s32;s22s23s26s31s32s33;s6s14s16s23s33s34;s5s17s25s28s33s34s35;s8s16s18s28s29s36;s17s19s26s27s36s37;s19s27s30s37s38;s19s28s29s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.39">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.19259"
                           xFract="0.99310544"
                           y3="6.92259"
                           yFract="0.95582562"
                           z3="3.79484"
                           zFract="0.19721114"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.8156"
                           xFract="0.25068609"
                           y3="1.46329"
                           yFract="0.20204144"
                           z3="3.63472"
                           zFract="0.18888998"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08942"
                           xFract="0.01234652"
                           y3="1.84443"
                           yFract="0.25466674"
                           z3="5.76315"
                           zFract="0.29950073"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.95934"
                           xFract="0.27053276"
                           y3="7.19474"
                           yFract="0.9934023"
                           z3="5.51471"
                           zFract="0.28658974"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.74612"
                           xFract="0.10301933"
                           y3="7.10509"
                           yFract="0.98102402"
                           z3="7.45803"
                           zFract="0.38758065"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.13389"
                           xFract="0.29463347"
                           y3="2.11672"
                           yFract="0.29226275"
                           z3="7.57299"
                           zFract="0.39355492"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.08708"
                           xFract="0.01202343"
                           y3="3.67539"
                           yFract="0.50747364"
                           z3="3.6715"
                           zFract="0.19080137"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.83088"
                           xFract="0.25279585"
                           y3="5.44558"
                           yFract="0.75188981"
                           z3="3.75546"
                           zFract="0.19516463"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.16305"
                           xFract="0.98902675"
                           y3="5.37576"
                           yFract="0.74224953"
                           z3="5.44859"
                           zFract="0.2831536"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.53044"
                           xFract="0.21131307"
                           y3="3.7592"
                           yFract="0.51904557"
                           z3="5.81176"
                           zFract="0.30202691"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.76353"
                           xFract="0.93386366"
                           y3="3.54449"
                           yFract="0.48939983"
                           z3="7.51632"
                           zFract="0.39060988"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.80884"
                           xFract="0.24975271"
                           y3="4.96796"
                           yFract="0.68594319"
                           z3="7.65307"
                           zFract="0.39771654"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.87668"
                           xFract="0.53526643"
                           y3="7.19226"
                           yFract="0.99305988"
                           z3="3.55309"
                           zFract="0.18464781"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.65895"
                           xFract="0.78135053"
                           y3="1.67496"
                           yFract="0.23126744"
                           z3="3.60833"
                           zFract="0.18751854"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.65707"
                           xFract="0.50494413"
                           y3="1.97851"
                           yFract="0.27317963"
                           z3="5.91193"
                           zFract="0.30723256"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.48135"
                           xFract="0.7568287"
                           y3="7.08189"
                           yFract="0.97782072"
                           z3="5.5758"
                           zFract="0.28976448"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.1582"
                           xFract="0.43606345"
                           y3="6.92326"
                           yFract="0.95591813"
                           z3="7.48226"
                           zFract="0.38883984"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.41023"
                           xFract="0.74700892"
                           y3="1.60681"
                           yFract="0.22185774"
                           z3="7.83578"
                           zFract="0.40721165"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.40834"
                           xFract="0.47060113"
                           y3="3.48391"
                           yFract="0.48103534"
                           z3="3.52873"
                           zFract="0.18338187"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.30477"
                           xFract="0.73244769"
                           y3="5.28952"
                           yFract="0.73034207"
                           z3="3.81327"
                           zFract="0.19816891"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.70295"
                           xFract="0.51127894"
                           y3="5.20647"
                           yFract="0.71887508"
                           z3="5.5933"
                           zFract="0.29067393"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.56303"
                           xFract="0.76810653"
                           y3="3.5583"
                           yFract="0.49130662"
                           z3="5.38214"
                           zFract="0.27970031"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.34136"
                           xFract="0.59942639"
                           y3="3.78838"
                           yFract="0.52307455"
                           z3="7.49763"
                           zFract="0.38963859"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.4678"
                           xFract="0.7549578"
                           y3="5.79431"
                           yFract="0.80004015"
                           z3="7.72745"
                           zFract="0.40158193"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a39" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" 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 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;;;s8;;s2s3;s11;s11s12;s2s3s11s12s13;s3s13s14;s8s13s14s15;s5;s7s10s15s16;;s9s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;;s24;s10;s5s17s25;s8s9s20;s19s27;s2s12s14s22s23;s31;s12s14s16s25s31s32;s22s23s26s31s32s33;s6s14s16s23s33s34;s5s17s25s28s33s34s35;s8s16s18s28s29s36;s17s19s26s27s36s37;s19s27s30s37s38;s19s28s29s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.40">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.19583"
                           xFract="0.9935528"
                           y3="6.92692"
                           yFract="0.95642348"
                           z3="3.79087"
                           zFract="0.19700482"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.81865"
                           xFract="0.25110721"
                           y3="1.46198"
                           yFract="0.20186057"
                           z3="3.64818"
                           zFract="0.18958947"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08804"
                           xFract="0.01215598"
                           y3="1.84474"
                           yFract="0.25470955"
                           z3="5.76811"
                           zFract="0.29975849"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.96081"
                           xFract="0.27073573"
                           y3="7.18614"
                           yFract="0.99221487"
                           z3="5.50877"
                           zFract="0.28628105"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.75503"
                           xFract="0.10424957"
                           y3="7.10002"
                           yFract="0.98032399"
                           z3="7.47786"
                           zFract="0.38861118"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.13146"
                           xFract="0.29429795"
                           y3="2.1191"
                           yFract="0.29259137"
                           z3="7.59315"
                           zFract="0.3946026"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.08604"
                           xFract="0.01187984"
                           y3="3.6849"
                           yFract="0.50878672"
                           z3="3.66161"
                           zFract="0.19028741"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.83316"
                           xFract="0.25311066"
                           y3="5.44383"
                           yFract="0.75164818"
                           z3="3.76074"
                           zFract="0.19543902"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.17378"
                           xFract="0.99050828"
                           y3="5.37065"
                           yFract="0.74154397"
                           z3="5.45992"
                           zFract="0.2837424"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.52991"
                           xFract="0.21123989"
                           y3="3.75811"
                           yFract="0.51889507"
                           z3="5.80895"
                           zFract="0.30188088"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.76016"
                           xFract="0.93339836"
                           y3="3.54559"
                           yFract="0.48955171"
                           z3="7.51964"
                           zFract="0.39078242"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.80907"
                           xFract="0.24978447"
                           y3="4.9515"
                           yFract="0.6836705"
                           z3="7.66597"
                           zFract="0.39838693"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.87563"
                           xFract="0.53512146"
                           y3="7.18425"
                           yFract="0.99195391"
                           z3="3.55169"
                           zFract="0.18457506"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.66027"
                           xFract="0.78153279"
                           y3="1.68229"
                           yFract="0.23227952"
                           z3="3.60906"
                           zFract="0.18755648"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.66215"
                           xFract="0.50564555"
                           y3="1.97631"
                           yFract="0.27287586"
                           z3="5.91833"
                           zFract="0.30756516"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.48259"
                           xFract="0.75699991"
                           y3="7.07931"
                           yFract="0.97746449"
                           z3="5.5741"
                           zFract="0.28967614"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.15023"
                           xFract="0.434963"
                           y3="6.91912"
                           yFract="0.95534651"
                           z3="7.49668"
                           zFract="0.38958922"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.40869"
                           xFract="0.74679628"
                           y3="1.59074"
                           yFract="0.2196389"
                           z3="7.84666"
                           zFract="0.40777707"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.41377"
                           xFract="0.47135087"
                           y3="3.48906"
                           yFract="0.48174642"
                           z3="3.53155"
                           zFract="0.18352842"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.30584"
                           xFract="0.73259543"
                           y3="5.28414"
                           yFract="0.72959924"
                           z3="3.82596"
                           zFract="0.19882839"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.70383"
                           xFract="0.51140045"
                           y3="5.2104"
                           yFract="0.71941771"
                           z3="5.59948"
                           zFract="0.29099509"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.56054"
                           xFract="0.76776273"
                           y3="3.55168"
                           yFract="0.49039258"
                           z3="5.38969"
                           zFract="0.28009267"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.35675"
                           xFract="0.60155134"
                           y3="3.79571"
                           yFract="0.52408663"
                           z3="7.50692"
                           zFract="0.39012138"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.46881"
                           xFract="0.75509726"
                           y3="5.81154"
                           yFract="0.80241916"
                           z3="7.7392"
                           zFract="0.40219256"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
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                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
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                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
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                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
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                     <bond atomRefs2="a14 a23" order="S"/>
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                     <bond atomRefs2="a15 a18" order="S"/>
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                     <bond atomRefs2="a16 a37" order="S"/>
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                     <bond atomRefs2="a17 a38" order="S"/>
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                     <bond atomRefs2="a18 a20" order="S"/>
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                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
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                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
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                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" 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 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;;;s8;;s2s3;s11;s11s12;s2s3s11s12s13;s3s13s14;s8s13s14s15;s5;s7s10s15s16;;s9s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;;s24;s10;s5s17s25;s8s9s20;s19s27;s2s12s14s22s23;s31;s12s14s16s25s31s32;s22s23s26s31s32s33;s6s14s16s23s33s34;s5s17s25s28s33s34s35;s8s16s18s28s29s36;s17s19s26s27s36s37;s19s27s30s37s38;s19s28s29s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.41">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.19894"
                           xFract="0.99398221"
                           y3="6.93308"
                           yFract="0.95727401"
                           z3="3.78598"
                           zFract="0.1967507"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.82134"
                           xFract="0.25147863"
                           y3="1.46221"
                           yFract="0.20189232"
                           z3="3.6616"
                           zFract="0.19028689"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08658"
                           xFract="0.0119544"
                           y3="1.84378"
                           yFract="0.254577"
                           z3="5.77267"
                           zFract="0.29999547"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.96234"
                           xFract="0.27094698"
                           y3="7.17801"
                           yFract="0.99109233"
                           z3="5.50216"
                           zFract="0.28593754"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.76165"
                           xFract="0.10516361"
                           y3="7.09574"
                           yFract="0.97973303"
                           z3="7.49716"
                           zFract="0.38961417"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.12812"
                           xFract="0.29383679"
                           y3="2.12137"
                           yFract="0.29290479"
                           z3="7.61286"
                           zFract="0.39562689"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.08513"
                           xFract="0.01175419"
                           y3="3.69306"
                           yFract="0.50991339"
                           z3="3.65188"
                           zFract="0.18978176"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.83623"
                           xFract="0.25353454"
                           y3="5.4419"
                           yFract="0.7513817"
                           z3="3.76535"
                           zFract="0.19567859"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.18412"
                           xFract="0.99193596"
                           y3="5.36603"
                           yFract="0.74090607"
                           z3="5.47278"
                           zFract="0.28441071"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.53082"
                           xFract="0.21136554"
                           y3="3.75546"
                           yFract="0.51852918"
                           z3="5.80459"
                           zFract="0.30165429"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.75817"
                           xFract="0.93312359"
                           y3="3.54731"
                           yFract="0.4897892"
                           z3="7.52279"
                           zFract="0.39094611"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.80951"
                           xFract="0.24984522"
                           y3="4.93559"
                           yFract="0.68147375"
                           z3="7.6792"
                           zFract="0.39907447"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.87308"
                           xFract="0.53476937"
                           y3="7.17709"
                           yFract="0.9909653"
                           z3="3.55171"
                           zFract="0.1845761"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.66093"
                           xFract="0.78162392"
                           y3="1.68994"
                           yFract="0.23333578"
                           z3="3.61076"
                           zFract="0.18764482"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.6677"
                           xFract="0.50641185"
                           y3="1.97357"
                           yFract="0.27249754"
                           z3="5.92293"
                           zFract="0.30780422"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.48312"
                           xFract="0.75707309"
                           y3="7.07814"
                           yFract="0.97730294"
                           z3="5.57327"
                           zFract="0.289633"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.14439"
                           xFract="0.43415666"
                           y3="6.91581"
                           yFract="0.95488948"
                           z3="7.51082"
                           zFract="0.39032406"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.40696"
                           xFract="0.74655742"
                           y3="1.5742"
                           yFract="0.21735517"
                           z3="7.85592"
                           zFract="0.40825829"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.41991"
                           xFract="0.47219864"
                           y3="3.49408"
                           yFract="0.48243955"
                           z3="3.53588"
                           zFract="0.18375344"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.30715"
                           xFract="0.73277631"
                           y3="5.2790"
                           yFract="0.72888954"
                           z3="3.83637"
                           zFract="0.19936938"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.70381"
                           xFract="0.51139768"
                           y3="5.21452"
                           yFract="0.71998657"
                           z3="5.60573"
                           zFract="0.29131989"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.55769"
                           xFract="0.76736922"
                           y3="3.54425"
                           yFract="0.48936669"
                           z3="5.39706"
                           zFract="0.28047568"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.36987"
                           xFract="0.60336286"
                           y3="3.80205"
                           yFract="0.52496202"
                           z3="7.51616"
                           zFract="0.39060157"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.47053"
                           xFract="0.75533474"
                           y3="5.82905"
                           yFract="0.80483682"
                           z3="7.74981"
                           zFract="0.40274394"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" 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 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;;;s8;;s2s3;s11;s11s12;s2s3s11s12s13;s3s13s14;s8s13s14s15;s5;s7s10s15s16;;s9s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s16;s24;s10;s5s17s25;s8s9s20;s19s27;s2s12s14s22s23;s31;s12s14s16s25s31s32;s22s23s26s31s32s33;s6s14s16s23s33s34;s5s17s25s28s33s34s35;s8s16s18s28s29s36;s17s19s26s27s36s37;s19s27s30s37s38;s19s28s29s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.42">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.20192"
                           xFract="0.99439367"
                           y3="6.94086"
                           yFract="0.95834822"
                           z3="3.78032"
                           zFract="0.19645656"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.82371"
                           xFract="0.25180586"
                           y3="1.46394"
                           yFract="0.20213119"
                           z3="3.67492"
                           zFract="0.1909791"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08505"
                           xFract="0.01174314"
                           y3="1.84159"
                           yFract="0.25427461"
                           z3="5.77687"
                           zFract="0.30021373"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.96389"
                           xFract="0.27116099"
                           y3="7.1703"
                           yFract="0.99002779"
                           z3="5.49516"
                           zFract="0.28557376"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.76616"
                           xFract="0.10578633"
                           y3="7.0922"
                           yFract="0.97924425"
                           z3="7.51588"
                           zFract="0.39058701"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.12399"
                           xFract="0.29326655"
                           y3="2.12357"
                           yFract="0.29320856"
                           z3="7.63207"
                           zFract="0.3966252"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.0843"
                           xFract="0.01163959"
                           y3="3.69993"
                           yFract="0.51086196"
                           z3="3.64238"
                           zFract="0.18928806"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.84003"
                           xFract="0.25405922"
                           y3="5.4398"
                           yFract="0.75109175"
                           z3="3.7693"
                           zFract="0.19588387"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.19399"
                           xFract="0.99329875"
                           y3="5.36201"
                           yFract="0.74035102"
                           z3="5.48699"
                           zFract="0.28514918"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.5332"
                           xFract="0.21169416"
                           y3="3.75125"
                           yFract="0.51794789"
                           z3="5.79882"
                           zFract="0.30135444"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.75753"
                           xFract="0.93303522"
                           y3="3.54956"
                           yFract="0.49009986"
                           z3="7.52583"
                           zFract="0.3911041"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.81015"
                           xFract="0.24993359"
                           y3="4.92016"
                           yFract="0.67934328"
                           z3="7.6927"
                           zFract="0.39977604"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.86917"
                           xFract="0.5342295"
                           y3="7.17074"
                           yFract="0.99008854"
                           z3="3.55309"
                           zFract="0.18464781"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.66094"
                           xFract="0.7816253"
                           y3="1.69787"
                           yFract="0.2344307"
                           z3="3.61337"
                           zFract="0.18778046"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.67361"
                           xFract="0.50722787"
                           y3="1.9703"
                           yFract="0.27204604"
                           z3="5.92594"
                           zFract="0.30796064"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.48301"
                           xFract="0.7570579"
                           y3="7.07829"
                           yFract="0.97732365"
                           z3="5.57324"
                           zFract="0.28963144"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.14057"
                           xFract="0.43362922"
                           y3="6.91328"
                           yFract="0.95454016"
                           z3="7.52464"
                           zFract="0.39104226"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.40508"
                           xFract="0.74629784"
                           y3="1.55725"
                           yFract="0.21501482"
                           z3="7.86364"
                           zFract="0.40865949"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.42672"
                           xFract="0.47313892"
                           y3="3.49895"
                           yFract="0.48311196"
                           z3="3.54164"
                           zFract="0.18405278"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.30875"
                           xFract="0.73299723"
                           y3="5.27412"
                           yFract="0.72821574"
                           z3="3.84462"
                           zFract="0.19979811"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.70296"
                           xFract="0.51128032"
                           y3="5.2188"
                           yFract="0.72057752"
                           z3="5.61209"
                           zFract="0.29165041"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.55455"
                           xFract="0.76693567"
                           y3="3.53609"
                           yFract="0.48824001"
                           z3="5.40425"
                           zFract="0.28084933"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.38083"
                           xFract="0.60487615"
                           y3="3.80746"
                           yFract="0.52570899"
                           z3="7.52537"
                           zFract="0.39108019"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.47295"
                           xFract="0.75566888"
                           y3="5.84687"
                           yFract="0.80729729"
                           z3="7.75936"
                           zFract="0.40324024"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" 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 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;;;s8;;s2s3;s11;s11s12;s2s3s11s12s13;s3s13s14;s8s13s14s15;s5;s7s10s15s16;;s9s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s16;s24;s10;s5s17s25;s8s9s20;s19s27;s2s12s14s22s23;s31;s12s14s16s25s31s32;s22s23s26s31s32s33;s6s14s16s23s33s34;s5s17s25s28s33s34s35;s8s16s18s28s29s36;s17s19s26s27s36s37;s19s27s30s37s38;s19s28s29s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.43">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.20473"
                           xFract="0.99478165"
                           y3="6.95008"
                           yFract="0.95962126"
                           z3="3.77403"
                           zFract="0.19612968"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.82579"
                           xFract="0.25209305"
                           y3="1.46711"
                           yFract="0.20256888"
                           z3="3.68807"
                           zFract="0.19166249"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08346"
                           xFract="0.01152361"
                           y3="1.83819"
                           yFract="0.25380517"
                           z3="5.78074"
                           zFract="0.30041485"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.96545"
                           xFract="0.27137639"
                           y3="7.16296"
                           yFract="0.98901433"
                           z3="5.48801"
                           zFract="0.28520219"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.76869"
                           xFract="0.10613565"
                           y3="7.08933"
                           yFract="0.97884798"
                           z3="7.53401"
                           zFract="0.3915292"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.11919"
                           xFract="0.29260379"
                           y3="2.12572"
                           yFract="0.29350541"
                           z3="7.65072"
                           zFract="0.39759441"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.08353"
                           xFract="0.01153327"
                           y3="3.70557"
                           yFract="0.51164069"
                           z3="3.63315"
                           zFract="0.18880839"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.8445"
                           xFract="0.25467641"
                           y3="5.43751"
                           yFract="0.75077556"
                           z3="3.7726"
                           zFract="0.19605536"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.20332"
                           xFract="0.99458697"
                           y3="5.3587"
                           yFract="0.73989399"
                           z3="5.50239"
                           zFract="0.28594949"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.53705"
                           xFract="0.21222574"
                           y3="3.74553"
                           yFract="0.51715811"
                           z3="5.7918"
                           zFract="0.30098962"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.7582"
                           xFract="0.93312773"
                           y3="3.55228"
                           yFract="0.49047542"
                           z3="7.52878"
                           zFract="0.3912574"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.81099"
                           xFract="0.25004957"
                           y3="4.90514"
                           yFract="0.67726942"
                           z3="7.70642"
                           zFract="0.40048904"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.86399"
                           xFract="0.53351428"
                           y3="7.16518"
                           yFract="0.98932085"
                           z3="3.55576"
                           zFract="0.18478657"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.66029"
                           xFract="0.78153555"
                           y3="1.70604"
                           yFract="0.23555876"
                           z3="3.61685"
                           zFract="0.18796131"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.67976"
                           xFract="0.50807702"
                           y3="1.96653"
                           yFract="0.27152551"
                           z3="5.9276"
                           zFract="0.30804691"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.48234"
                           xFract="0.75696539"
                           y3="7.07968"
                           yFract="0.97751557"
                           z3="5.57397"
                           zFract="0.28966938"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.13863"
                           xFract="0.43336135"
                           y3="6.91146"
                           yFract="0.95428886"
                           z3="7.53814"
                           zFract="0.39174383"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.40306"
                           xFract="0.74601893"
                           y3="1.53991"
                           yFract="0.21262063"
                           z3="7.86989"
                           zFract="0.40898429"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.43413"
                           xFract="0.47416205"
                           y3="3.50363"
                           yFract="0.48375815"
                           z3="3.54873"
                           zFract="0.18442123"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.31067"
                           xFract="0.73326233"
                           y3="5.26949"
                           yFract="0.72757646"
                           z3="3.85084"
                           zFract="0.20012136"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.70131"
                           xFract="0.5110525"
                           y3="5.22322"
                           yFract="0.72118781"
                           z3="5.6186"
                           zFract="0.29198872"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.55119"
                           xFract="0.76647174"
                           y3="3.52728"
                           yFract="0.48702358"
                           z3="5.41122"
                           zFract="0.28121155"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.38972"
                           xFract="0.60610362"
                           y3="3.81198"
                           yFract="0.52633308"
                           z3="7.53458"
                           zFract="0.39155882"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.4760"
                           xFract="0.75609"
                           y3="5.8650"
                           yFract="0.80980056"
                           z3="7.76792"
                           zFract="0.40368509"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" 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 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;;;s8;;s2s3;s11;s11s12;s2s3s11s12s13;s3s13s14;s8s14s15;s5;s7s10s15s16;;s9s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s16;s24;s10;s5s17s25;s8s9s20;s19s27;s2s12s14s22s23;s31;s12s14s16s25s31s32;s22s23s26s31s32s33;s6s14s16s23s33s34;s5s17s25s28s33s34s35;s8s16s18s28s29s36;s17s19s26s27s36s37;s19s27s30s37s38;s19s28s29s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.44">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.20738"
                           xFract="0.99514755"
                           y3="6.96053"
                           yFract="0.96106413"
                           z3="3.76726"
                           zFract="0.19577785"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.82762"
                           xFract="0.25234573"
                           y3="1.47172"
                           yFract="0.2032054"
                           z3="3.7010"
                           zFract="0.19233444"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08183"
                           xFract="0.01129855"
                           y3="1.83364"
                           yFract="0.25317693"
                           z3="5.78433"
                           zFract="0.30060142"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.96699"
                           xFract="0.27158902"
                           y3="7.15596"
                           yFract="0.98804781"
                           z3="5.48095"
                           zFract="0.28483529"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.76939"
                           xFract="0.1062323"
                           y3="7.08707"
                           yFract="0.97853594"
                           z3="7.55152"
                           zFract="0.39243916"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.11382"
                           xFract="0.29186234"
                           y3="2.12785"
                           yFract="0.29379951"
                           z3="7.66877"
                           zFract="0.39853244"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.08278"
                           xFract="0.01142972"
                           y3="3.71008"
                           yFract="0.5122634"
                           z3="3.62427"
                           zFract="0.18834691"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.84956"
                           xFract="0.25537506"
                           y3="5.43504"
                           yFract="0.75043452"
                           z3="3.77525"
                           zFract="0.19619308"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.21204"
                           xFract="0.99579097"
                           y3="5.35619"
                           yFract="0.73954743"
                           z3="5.51882"
                           zFract="0.28680333"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.54237"
                           xFract="0.21296029"
                           y3="3.73833"
                           yFract="0.51616398"
                           z3="5.78364"
                           zFract="0.30056556"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.76015"
                           xFract="0.93339698"
                           y3="3.5554"
                           yFract="0.49090621"
                           z3="7.53165"
                           zFract="0.39140655"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.81203"
                           xFract="0.25019316"
                           y3="4.89046"
                           yFract="0.6752425"
                           z3="7.72028"
                           zFract="0.40120932"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.85765"
                           xFract="0.5326389"
                           y3="7.16039"
                           yFract="0.98865948"
                           z3="3.55966"
                           zFract="0.18498925"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.6590"
                           xFract="0.78135744"
                           y3="1.7144"
                           yFract="0.23671306"
                           z3="3.62112"
                           zFract="0.18818321"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.68602"
                           xFract="0.50894136"
                           y3="1.96226"
                           yFract="0.27093593"
                           z3="5.92808"
                           zFract="0.30807185"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.48117"
                           xFract="0.75680384"
                           y3="7.08225"
                           yFract="0.97787042"
                           z3="5.57538"
                           zFract="0.28974266"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.13843"
                           xFract="0.43333374"
                           y3="6.91033"
                           yFract="0.95413284"
                           z3="7.55132"
                           zFract="0.39242877"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.40091"
                           xFract="0.74572207"
                           y3="1.52223"
                           yFract="0.21017949"
                           z3="7.87475"
                           zFract="0.40923685"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.44212"
                           xFract="0.47526525"
                           y3="3.50811"
                           yFract="0.48437672"
                           z3="3.55705"
                           zFract="0.18485361"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.31294"
                           xFract="0.73357575"
                           y3="5.26515"
                           yFract="0.72697723"
                           z3="3.85517"
                           zFract="0.20034638"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.69893"
                           xFract="0.51072389"
                           y3="5.22774"
                           yFract="0.7218119"
                           z3="5.6253"
                           zFract="0.29233691"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.54765"
                           xFract="0.76598296"
                           y3="3.51793"
                           yFract="0.4857326"
                           z3="5.41798"
                           zFract="0.28156286"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.39662"
                           xFract="0.60705632"
                           y3="3.81568"
                           yFract="0.52684396"
                           z3="7.54381"
                           zFract="0.39203849"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.47967"
                           xFract="0.75659673"
                           y3="5.88346"
                           yFract="0.8123494"
                           z3="7.77557"
                           zFract="0.40408265"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;;;s8;;s2s3;s11;s11s12;s2s3s11s12s13;s3s13s14;s8s14s15;s5;s7s10s15s16;;s9s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s16;s24;s10;s5s17s25;s8s9s20;s19s27;s2s12s14s22s23;s31;s12s14s16s25s31s32;s22s23s26s31s32s33;s6s14s16s23s33s34;s5s17s25s28s33s34s35;s8s16s18s28s29s36;s17s19s26s27s36s37;s19s27s30s37s38;s19s28s29s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.45">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.20986"
                           xFract="0.99548997"
                           y3="6.97206"
                           yFract="0.96265611"
                           z3="3.76014"
                           zFract="0.19540784"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.82921"
                           xFract="0.25256527"
                           y3="1.47774"
                           yFract="0.2040366"
                           z3="3.71368"
                           zFract="0.19299339"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08017"
                           xFract="0.01106935"
                           y3="1.82794"
                           yFract="0.25238991"
                           z3="5.78768"
                           zFract="0.30077551"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.9685"
                           xFract="0.27179751"
                           y3="7.14927"
                           yFract="0.9871241"
                           z3="5.47419"
                           zFract="0.28448399"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.76843"
                           xFract="0.10609975"
                           y3="7.08537"
                           yFract="0.97830121"
                           z3="7.56841"
                           zFract="0.39331691"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.10796"
                           xFract="0.29105323"
                           y3="2.12996"
                           yFract="0.29409084"
                           z3="7.68618"
                           zFract="0.3994372"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.08203"
                           xFract="0.01132616"
                           y3="3.7135"
                           yFract="0.51273562"
                           z3="3.6158"
                           zFract="0.18790674"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.85515"
                           xFract="0.25614689"
                           y3="5.43237"
                           yFract="0.75006586"
                           z3="3.77726"
                           zFract="0.19629753"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.22014"
                           xFract="0.99690936"
                           y3="5.35453"
                           yFract="0.73931823"
                           z3="5.53613"
                           zFract="0.2877029"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.54916"
                           xFract="0.21389781"
                           y3="3.7297"
                           yFract="0.5149724"
                           z3="5.77448"
                           zFract="0.30008953"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.76334"
                           xFract="0.93383743"
                           y3="3.55887"
                           yFract="0.49138532"
                           z3="7.53447"
                           zFract="0.3915531"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.81324"
                           xFract="0.25036023"
                           y3="4.87605"
                           yFract="0.67325286"
                           z3="7.73422"
                           zFract="0.40193376"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.85026"
                           xFract="0.53161854"
                           y3="7.15634"
                           yFract="0.98810028"
                           z3="3.56471"
                           zFract="0.18525169"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.65705"
                           xFract="0.7810882"
                           y3="1.72291"
                           yFract="0.23788806"
                           z3="3.62616"
                           zFract="0.18844513"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.69231"
                           xFract="0.50980984"
                           y3="1.95751"
                           yFract="0.27028008"
                           z3="5.92754"
                           zFract="0.30804379"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.47956"
                           xFract="0.75658155"
                           y3="7.08591"
                           yFract="0.97837577"
                           z3="5.57742"
                           zFract="0.28984867"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.13983"
                           xFract="0.43352704"
                           y3="6.90982"
                           yFract="0.95406242"
                           z3="7.56415"
                           zFract="0.39309552"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.39866"
                           xFract="0.74541141"
                           y3="1.50423"
                           yFract="0.20769417"
                           z3="7.87826"
                           zFract="0.40941926"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.45062"
                           xFract="0.47643888"
                           y3="3.51236"
                           yFract="0.48496353"
                           z3="3.56652"
                           zFract="0.18534575"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.3156"
                           xFract="0.73394303"
                           y3="5.2611"
                           yFract="0.72641803"
                           z3="3.85774"
                           zFract="0.20047994"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.69589"
                           xFract="0.51030414"
                           y3="5.23236"
                           yFract="0.7224498"
                           z3="5.63221"
                           zFract="0.29269601"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.54399"
                           xFract="0.76547762"
                           y3="3.50812"
                           yFract="0.4843781"
                           z3="5.42453"
                           zFract="0.28190325"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.40165"
                           xFract="0.60775083"
                           y3="3.81861"
                           yFract="0.52724851"
                           z3="7.55311"
                           zFract="0.39252179"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.48393"
                           xFract="0.75718493"
                           y3="5.90221"
                           yFract="0.81493827"
                           z3="7.78237"
                           zFract="0.40443603"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" 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 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;;;s8;;s2s3;s11;s11s12;s2s3s11s12s13;s3s13s14;s8s14s15;s5;s7s10s15s16;;s9s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s8s16;s24;s10;s5s17s25;s8s9s20;s19s27;s2s12s14s22s23;s31;s12s14s16s25s31s32;s22s23s26s31s32s33;s6s14s16s23s33s34;s5s17s25s28s33s34s35;s8s16s18s28s29s36;s17s19s26s27s36s37;s19s27s30s37s38;s19s28s29s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.46">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.21219"
                           xFract="0.99581168"
                           y3="6.98451"
                           yFract="0.96437513"
                           z3="3.75278"
                           zFract="0.19502535"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.8306"
                           xFract="0.25275719"
                           y3="1.48516"
                           yFract="0.20506111"
                           z3="3.72606"
                           zFract="0.19363676"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.07849"
                           xFract="0.01083738"
                           y3="1.82113"
                           yFract="0.25144963"
                           z3="5.79082"
                           zFract="0.30093869"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.96996"
                           xFract="0.2719991"
                           y3="7.14287"
                           yFract="0.98624043"
                           z3="5.46792"
                           zFract="0.28415815"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.76592"
                           xFract="0.10575319"
                           y3="7.08417"
                           yFract="0.97813552"
                           z3="7.58465"
                           zFract="0.39416087"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.10168"
                           xFract="0.29018613"
                           y3="2.13206"
                           yFract="0.2943808"
                           z3="7.7029"
                           zFract="0.40030611"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.08129"
                           xFract="0.01122399"
                           y3="3.71591"
                           yFract="0.51306837"
                           z3="3.6078"
                           zFract="0.187491"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.86117"
                           xFract="0.25697809"
                           y3="5.42951"
                           yFract="0.74967097"
                           z3="3.77862"
                           zFract="0.19636821"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.22759"
                           xFract="0.99793801"
                           y3="5.35376"
                           yFract="0.73921191"
                           z3="5.55422"
                           zFract="0.28864301"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.5574"
                           xFract="0.21503553"
                           y3="3.71969"
                           yFract="0.51359029"
                           z3="5.76443"
                           zFract="0.29956725"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.76771"
                           xFract="0.93444081"
                           y3="3.56262"
                           yFract="0.4919031"
                           z3="7.53723"
                           zFract="0.39169654"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.81462"
                           xFract="0.25055077"
                           y3="4.86189"
                           yFract="0.67129774"
                           z3="7.74815"
                           zFract="0.40265768"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.84191"
                           xFract="0.53046562"
                           y3="7.15302"
                           yFract="0.98764188"
                           z3="3.57085"
                           zFract="0.18557077"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.65445"
                           xFract="0.7807292"
                           y3="1.73153"
                           yFract="0.23907826"
                           z3="3.63189"
                           zFract="0.18874291"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.69852"
                           xFract="0.51066728"
                           y3="1.95225"
                           yFract="0.26955382"
                           z3="5.92614"
                           zFract="0.30797103"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.47755"
                           xFract="0.75630402"
                           y3="7.09061"
                           yFract="0.97902472"
                           z3="5.58002"
                           zFract="0.28998379"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.1427"
                           xFract="0.43392331"
                           y3="6.90991"
                           yFract="0.95407485"
                           z3="7.57663"
                           zFract="0.39374408"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.39633"
                           xFract="0.7450897"
                           y3="1.48595"
                           yFract="0.20517019"
                           z3="7.88044"
                           zFract="0.40953255"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.45961"
                           xFract="0.47768016"
                           y3="3.51636"
                           yFract="0.48551582"
                           z3="3.57705"
                           zFract="0.18589297"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.31866"
                           xFract="0.73436553"
                           y3="5.25737"
                           yFract="0.72590301"
                           z3="3.85871"
                           zFract="0.20053035"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.69227"
                           xFract="0.50980432"
                           y3="5.23705"
                           yFract="0.72309736"
                           z3="5.63936"
                           zFract="0.29306758"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.54026"
                           xFract="0.7649626"
                           y3="3.49796"
                           yFract="0.48297527"
                           z3="5.43088"
                           zFract="0.28223325"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.4049"
                           xFract="0.60819957"
                           y3="3.82085"
                           yFract="0.5275578"
                           z3="7.56247"
                           zFract="0.39300821"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.48875"
                           xFract="0.75785044"
                           y3="5.92121"
                           yFract="0.81756167"
                           z3="7.78836"
                           zFract="0.40474732"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" 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 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;;;s8;;s2s3;s11;s11s12;s2s3s11s12s13;s3s13s14;s8s14s15;s5;s7s10s15s16;;s9s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s8s16;s24;s10;s5s17s25;s8s9s20;s19s27;s2s12s14s22s23;s31;s12s14s16s25s31s32;s22s23s26s31s32s33;s6s14s16s23s33s34;s5s17s25s28s33s34s35;s8s16s18s28s29s36;s17s19s26s27s36s37;s19s27s30s37s38;s28s29s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.47">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.21435"
                           xFract="0.99610992"
                           y3="6.99772"
                           yFract="0.96619908"
                           z3="3.74528"
                           zFract="0.19463559"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.8318"
                           xFract="0.25292288"
                           y3="1.49397"
                           yFract="0.20627754"
                           z3="3.73811"
                           zFract="0.19426298"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.0768"
                           xFract="0.01060404"
                           y3="1.81325"
                           yFract="0.25036161"
                           z3="5.79379"
                           zFract="0.30109304"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.97134"
                           xFract="0.27218964"
                           y3="7.13676"
                           yFract="0.9853968"
                           z3="5.4623"
                           zFract="0.28386609"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.76201"
                           xFract="0.10521332"
                           y3="7.08341"
                           yFract="0.97803059"
                           z3="7.60026"
                           zFract="0.39497209"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.09504"
                           xFract="0.28926932"
                           y3="2.13416"
                           yFract="0.29467075"
                           z3="7.71888"
                           zFract="0.40113657"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.08052"
                           xFract="0.01111767"
                           y3="3.71736"
                           yFract="0.51326858"
                           z3="3.60033"
                           zFract="0.18710279"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.86755"
                           xFract="0.257859"
                           y3="5.42645"
                           yFract="0.74924847"
                           z3="3.77935"
                           zFract="0.19640615"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.23438"
                           xFract="0.99887553"
                           y3="5.35388"
                           yFract="0.73922848"
                           z3="5.57299"
                           zFract="0.28961845"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.56705"
                           xFract="0.21636794"
                           y3="3.70838"
                           yFract="0.51202868"
                           z3="5.75359"
                           zFract="0.29900391"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.77322"
                           xFract="0.9352016"
                           y3="3.56661"
                           yFract="0.49245401"
                           z3="7.53994"
                           zFract="0.39183737"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.81618"
                           xFract="0.25076617"
                           y3="4.84793"
                           yFract="0.66937024"
                           z3="7.76197"
                           zFract="0.40337588"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.8327"
                           xFract="0.52919397"
                           y3="7.15039"
                           yFract="0.98727874"
                           z3="3.5780"
                           zFract="0.18594234"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.65119"
                           xFract="0.78027909"
                           y3="1.7402"
                           yFract="0.24027535"
                           z3="3.63826"
                           zFract="0.18907395"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.70457"
                           xFract="0.51150262"
                           y3="1.94649"
                           yFract="0.26875852"
                           z3="5.92399"
                           zFract="0.3078593"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4752"
                           xFract="0.75597955"
                           y3="7.09629"
                           yFract="0.97980897"
                           z3="5.58314"
                           zFract="0.29014593"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.1469"
                           xFract="0.43450322"
                           y3="6.91056"
                           yFract="0.9541646"
                           z3="7.58875"
                           zFract="0.39437394"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.39393"
                           xFract="0.74475832"
                           y3="1.46739"
                           yFract="0.20260754"
                           z3="7.88134"
                           zFract="0.40957933"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.46904"
                           xFract="0.47898219"
                           y3="3.52008"
                           yFract="0.48602946"
                           z3="3.58856"
                           zFract="0.18649113"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.32215"
                           xFract="0.73484741"
                           y3="5.25399"
                           yFract="0.72543633"
                           z3="3.85821"
                           zFract="0.20050436"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.68814"
                           xFract="0.50923407"
                           y3="5.2418"
                           yFract="0.72375321"
                           z3="5.64674"
                           zFract="0.29345111"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.53649"
                           xFract="0.76444206"
                           y3="3.48757"
                           yFract="0.48154069"
                           z3="5.43704"
                           zFract="0.28255337"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.40648"
                           xFract="0.60841773"
                           y3="3.82246"
                           yFract="0.52778009"
                           z3="7.57191"
                           zFract="0.39349879"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.49411"
                           xFract="0.75859051"
                           y3="5.94043"
                           yFract="0.82021544"
                           z3="7.79359"
                           zFract="0.40501911"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" 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 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;;;s8;;s2s3;s11;s11s12;s2s3s11s12s13;s3s13s14;s8s14s15;s5;s7s10s15s16;;s9s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s8s16;s24;s10;s5s17s25;s8s9s20;s19s27;s2s12s14s22s23;s31;s12s14s16s25s31s32;s22s23s26s31s32s33;s6s14s16s23s33s34;s5s17s25s28s33s34s35;s8s16s18s28s29s36;s17s19s26s27s36s37;s19s27s30s37s38;s28s29s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.48">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.21637"
                           xFract="0.99638883"
                           y3="7.01158"
                           yFract="0.96811277"
                           z3="3.73775"
                           zFract="0.19424427"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.83282"
                           xFract="0.25306371"
                           y3="1.50417"
                           yFract="0.20768588"
                           z3="3.7498"
                           zFract="0.19487049"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.07511"
                           xFract="0.01037069"
                           y3="1.80433"
                           yFract="0.24913"
                           z3="5.79662"
                           zFract="0.30124011"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.97262"
                           xFract="0.27236637"
                           y3="7.13093"
                           yFract="0.98459184"
                           z3="5.45748"
                           zFract="0.2836156"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.75683"
                           xFract="0.1044981"
                           y3="7.08303"
                           yFract="0.97797812"
                           z3="7.61521"
                           zFract="0.39574902"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.08811"
                           xFract="0.28831247"
                           y3="2.13625"
                           yFract="0.29495933"
                           z3="7.7341"
                           zFract="0.40192752"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.07974"
                           xFract="0.01100997"
                           y3="3.71789"
                           yFract="0.51334176"
                           z3="3.59345"
                           zFract="0.18674525"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.87419"
                           xFract="0.25877581"
                           y3="5.42319"
                           yFract="0.74879835"
                           z3="3.77946"
                           zFract="0.19641186"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.24053"
                           xFract="0.99972468"
                           y3="5.35487"
                           yFract="0.73936517"
                           z3="5.59233"
                           zFract="0.29062352"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.57807"
                           xFract="0.21788951"
                           y3="3.69583"
                           yFract="0.51029586"
                           z3="5.74206"
                           zFract="0.29840472"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.77981"
                           xFract="0.9361115"
                           y3="3.57078"
                           yFract="0.49302978"
                           z3="7.54258"
                           zFract="0.39197457"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.81791"
                           xFract="0.25100504"
                           y3="4.83416"
                           yFract="0.66746897"
                           z3="7.77562"
                           zFract="0.40408524"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.82273"
                           xFract="0.52781737"
                           y3="7.14843"
                           yFract="0.98700812"
                           z3="3.58609"
                           zFract="0.18636277"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.64725"
                           xFract="0.77973508"
                           y3="1.74889"
                           yFract="0.24147521"
                           z3="3.6452"
                           zFract="0.18943461"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.71036"
                           xFract="0.51230206"
                           y3="1.94021"
                           yFract="0.26789141"
                           z3="5.92122"
                           zFract="0.30771535"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.47255"
                           xFract="0.75561365"
                           y3="7.10287"
                           yFract="0.9807175"
                           z3="5.58669"
                           zFract="0.29033042"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.15229"
                           xFract="0.43524744"
                           y3="6.91173"
                           yFract="0.95432614"
                           z3="7.6005"
                           zFract="0.39498457"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.39147"
                           xFract="0.74441866"
                           y3="1.4486"
                           yFract="0.20001314"
                           z3="7.88098"
                           zFract="0.40956062"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.47886"
                           xFract="0.48033807"
                           y3="3.52349"
                           yFract="0.48650029"
                           z3="3.60098"
                           zFract="0.18713657"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.32606"
                           xFract="0.73538728"
                           y3="5.25099"
                           yFract="0.72502211"
                           z3="3.85638"
                           zFract="0.20040926"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.68358"
                           xFract="0.50860446"
                           y3="5.24658"
                           yFract="0.7244132"
                           z3="5.65437"
                           zFract="0.29384763"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.53275"
                           xFract="0.76392567"
                           y3="3.47706"
                           yFract="0.48008954"
                           z3="5.44302"
                           zFract="0.28286414"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.4065"
                           xFract="0.60842049"
                           y3="3.82349"
                           yFract="0.52792231"
                           z3="7.58144"
                           zFract="0.39399405"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.49997"
                           xFract="0.75939962"
                           y3="5.95981"
                           yFract="0.8228913"
                           z3="7.79809"
                           zFract="0.40525297"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" 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 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;;;s8;;s2s3;s11;s11s12;s2s3s11s12s13;s3s13s14;s8s14s15;s5;s7s10s15s16;s17;s9s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s8s16;s24;s10;s5s17s25;s8s9s20;s19s27;s2s12s14s22s23;s31;s12s14s16s25s31s32;s22s23s26s31s32s33;s6s14s16s23s33s34;s5s17s25s28s33s34s35;s8s16s18s28s29s35s36;s17s19s26s27s36s37;s19s27s30s37s38;s28s29s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.49">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.21825"
                           xFract="0.99664841"
                           y3="7.02597"
                           yFract="0.97009965"
                           z3="3.73027"
                           zFract="0.19385555"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.83367"
                           xFract="0.25318107"
                           y3="1.51574"
                           yFract="0.20928339"
                           z3="3.76111"
                           zFract="0.19545825"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.07343"
                           xFract="0.01013873"
                           y3="1.79441"
                           yFract="0.24776031"
                           z3="5.79934"
                           zFract="0.30138146"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.97378"
                           xFract="0.27252654"
                           y3="7.12537"
                           yFract="0.98382415"
                           z3="5.45358"
                           zFract="0.28341292"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.7505"
                           xFract="0.1036241"
                           y3="7.08301"
                           yFract="0.97797536"
                           z3="7.62949"
                           zFract="0.39649113"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.08094"
                           xFract="0.28732249"
                           y3="2.13833"
                           yFract="0.29524652"
                           z3="7.74852"
                           zFract="0.4026769"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.07896"
                           xFract="0.01090228"
                           y3="3.71756"
                           yFract="0.51329619"
                           z3="3.58725"
                           zFract="0.18642305"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.8810"
                           xFract="0.25971609"
                           y3="5.41973"
                           yFract="0.74832061"
                           z3="3.77895"
                           zFract="0.19638536"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.00354"
                           xFract="0.00048878"
                           y3="5.3567"
                           yFract="0.73961785"
                           z3="5.61214"
                           zFract="0.29165301"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.59037"
                           xFract="0.21958781"
                           y3="3.68216"
                           yFract="0.50840839"
                           z3="5.72994"
                           zFract="0.29777487"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.7874"
                           xFract="0.93715948"
                           y3="3.5751"
                           yFract="0.49362626"
                           z3="7.54514"
                           zFract="0.39210761"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.81981"
                           xFract="0.25126738"
                           y3="4.82056"
                           yFract="0.66559117"
                           z3="7.78898"
                           zFract="0.40477954"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.81211"
                           xFract="0.52635103"
                           y3="7.14713"
                           yFract="0.98682862"
                           z3="3.59505"
                           zFract="0.1868284"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.64266"
                           xFract="0.77910132"
                           y3="1.75754"
                           yFract="0.24266954"
                           z3="3.65263"
                           zFract="0.18982073"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.71582"
                           xFract="0.51305595"
                           y3="1.93338"
                           yFract="0.26694837"
                           z3="5.91791"
                           zFract="0.30754333"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.46962"
                           xFract="0.7552091"
                           y3="7.1103"
                           yFract="0.98174338"
                           z3="5.59062"
                           zFract="0.29053465"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.15874"
                           xFract="0.43613801"
                           y3="6.9134"
                           yFract="0.95455673"
                           z3="7.61184"
                           zFract="0.39557389"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.38898"
                           xFract="0.74407486"
                           y3="1.42962"
                           yFract="0.19739251"
                           z3="7.87939"
                           zFract="0.40947799"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.48905"
                           xFract="0.48174504"
                           y3="3.52656"
                           yFract="0.48692417"
                           z3="3.61422"
                           zFract="0.18782463"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.33041"
                           xFract="0.7359879"
                           y3="5.24841"
                           yFract="0.72466588"
                           z3="3.85337"
                           zFract="0.20025284"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.67868"
                           xFract="0.5079279"
                           y3="5.25138"
                           yFract="0.72507595"
                           z3="5.66223"
                           zFract="0.2942561"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.52908"
                           xFract="0.76341894"
                           y3="3.46657"
                           yFract="0.47864115"
                           z3="5.44885"
                           zFract="0.28316711"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.40505"
                           xFract="0.60822028"
                           y3="3.8240"
                           yFract="0.52799273"
                           z3="7.59104"
                           zFract="0.39449295"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.50632"
                           xFract="0.76027639"
                           y3="5.97928"
                           yFract="0.82557959"
                           z3="7.8019"
                           zFract="0.40545097"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" 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 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s4;;;s8;;s2s3;s11;s11s12;s2s3s11s12s13;s3s13s14;s8s14s15;s8s15s16;s7s10s15s16s17;;s9s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s8s16;s24;s10;s5s25;s8s9s20;s19s27;s2s12s14s22s23;s31;s12s14s16s25s31s32;s22s23s26s31s32s33;s6s14s16s23s33s34;s5s25s28s33s34s35;s8s16s18s28s29s35s36;s19s26s27s36s37;s19s27s30s37s38;s28s29s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.50">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.2200"
                           xFract="0.99689003"
                           y3="7.04078"
                           yFract="0.97214452"
                           z3="3.72291"
                           zFract="0.19347306"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.83438"
                           xFract="0.25327911"
                           y3="1.52865"
                           yFract="0.21106592"
                           z3="3.77201"
                           zFract="0.1960247"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.07176"
                           xFract="0.00990815"
                           y3="1.78354"
                           yFract="0.24625945"
                           z3="5.80199"
                           zFract="0.30151918"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.97479"
                           xFract="0.27266599"
                           y3="7.12011"
                           yFract="0.98309788"
                           z3="5.45069"
                           zFract="0.28326274"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.74315"
                           xFract="0.10260926"
                           y3="7.08329"
                           yFract="0.97801402"
                           z3="7.64309"
                           zFract="0.39719789"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.07356"
                           xFract="0.2863035"
                           y3="2.1404"
                           yFract="0.29553233"
                           z3="7.7621"
                           zFract="0.40338263"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.07817"
                           xFract="0.0107932"
                           y3="3.71642"
                           yFract="0.51313879"
                           z3="3.58178"
                           zFract="0.18613878"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.88789"
                           xFract="0.26066741"
                           y3="5.41607"
                           yFract="0.74781526"
                           z3="3.77784"
                           zFract="0.19632768"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.0085"
                           xFract="0.00117362"
                           y3="5.3593"
                           yFract="0.73997684"
                           z3="5.63233"
                           zFract="0.29270225"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.60386"
                           xFract="0.22145042"
                           y3="3.66745"
                           yFract="0.50637733"
                           z3="5.71731"
                           zFract="0.29711851"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.79592"
                           xFract="0.93833586"
                           y3="3.57952"
                           yFract="0.49423654"
                           z3="7.54761"
                           zFract="0.39223597"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.82187"
                           xFract="0.25155181"
                           y3="4.80715"
                           yFract="0.6637396"
                           z3="7.80196"
                           zFract="0.40545409"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.80095"
                           xFract="0.52481014"
                           y3="7.14646"
                           yFract="0.98673612"
                           z3="3.60481"
                           zFract="0.18733561"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.6374"
                           xFract="0.77837505"
                           y3="1.7661"
                           yFract="0.24385145"
                           z3="3.66048"
                           zFract="0.19022868"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.72086"
                           xFract="0.51375184"
                           y3="1.92601"
                           yFract="0.26593077"
                           z3="5.91415"
                           zFract="0.30734793"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.46647"
                           xFract="0.75477416"
                           y3="7.11851"
                           yFract="0.98287696"
                           z3="5.59485"
                           zFract="0.29075448"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.16611"
                           xFract="0.43715561"
                           y3="6.91555"
                           yFract="0.95485358"
                           z3="7.62278"
                           zFract="0.39614242"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.38647"
                           xFract="0.74372829"
                           y3="1.41049"
                           yFract="0.19475117"
                           z3="7.87658"
                           zFract="0.40933196"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.49957"
                           xFract="0.48319757"
                           y3="3.52925"
                           yFract="0.48729559"
                           z3="3.62822"
                           zFract="0.18855219"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.3352"
                           xFract="0.73664927"
                           y3="5.24628"
                           yFract="0.72437178"
                           z3="3.84932"
                           zFract="0.20004236"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.67354"
                           xFract="0.5072182"
                           y3="5.25616"
                           yFract="0.72573595"
                           z3="5.67031"
                           zFract="0.294676"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.52553"
                           xFract="0.76292878"
                           y3="3.45622"
                           yFract="0.47721209"
                           z3="5.45458"
                           zFract="0.28346489"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.40225"
                           xFract="0.60783368"
                           y3="3.82405"
                           yFract="0.52799963"
                           z3="7.60071"
                           zFract="0.39499548"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.51312"
                           xFract="0.76121529"
                           y3="5.99875"
                           yFract="0.82826788"
                           z3="7.80504"
                           zFract="0.40561415"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" 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 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s4;;;s8;;s2s3;s11;s11s12;s2s3s11s12s13;s3s13s14;s8s14s15;s8s15s16;s7s10s15s16s17;;s9s10s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s8s16;s24;s10;s5s25;s8s9s20;s19s27;s2s12s14s22s23;s31;s12s14s16s25s31s32;s22s23s26s31s32s33;s6s14s16s23s33s34;s5s25s28s33s34s35;s8s16s18s28s29s35s36;s19s26s27s36s37;s19s27s30s37s38;s28s29s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.51">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.22163"
                           xFract="0.99711509"
                           y3="7.05591"
                           yFract="0.97423357"
                           z3="3.71575"
                           zFract="0.19310097"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.83493"
                           xFract="0.25335505"
                           y3="1.54288"
                           yFract="0.21303071"
                           z3="3.78248"
                           zFract="0.19656881"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.07013"
                           xFract="0.00968309"
                           y3="1.77177"
                           yFract="0.24463433"
                           z3="5.80458"
                           zFract="0.30165377"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.97561"
                           xFract="0.27277921"
                           y3="7.11516"
                           yFract="0.98241442"
                           z3="5.4489"
                           zFract="0.28316971"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.7349"
                           xFract="0.10147015"
                           y3="7.08383"
                           yFract="0.97808858"
                           z3="7.6560"
                           zFract="0.3978688"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.06603"
                           xFract="0.28526381"
                           y3="2.14244"
                           yFract="0.295814"
                           z3="7.77481"
                           zFract="0.40404315"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.07738"
                           xFract="0.01068412"
                           y3="3.71451"
                           yFract="0.51287507"
                           z3="3.57709"
                           zFract="0.18589505"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.89476"
                           xFract="0.26161598"
                           y3="5.41221"
                           yFract="0.7472823"
                           z3="3.77613"
                           zFract="0.19623881"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.01294"
                           xFract="0.00178667"
                           y3="5.3626"
                           yFract="0.74043248"
                           z3="5.65284"
                           zFract="0.29376811"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.61843"
                           xFract="0.22346215"
                           y3="3.65182"
                           yFract="0.50421925"
                           z3="5.70424"
                           zFract="0.29643928"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.80528"
                           xFract="0.93962823"
                           y3="3.58399"
                           yFract="0.49485373"
                           z3="7.54996"
                           zFract="0.39235809"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.82413"
                           xFract="0.25186385"
                           y3="4.79394"
                           yFract="0.66191565"
                           z3="7.81446"
                           zFract="0.40610369"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.78935"
                           xFract="0.52320848"
                           y3="7.14639"
                           yFract="0.98672645"
                           z3="3.61528"
                           zFract="0.18787972"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.6315"
                           xFract="0.77756042"
                           y3="1.77451"
                           yFract="0.24501265"
                           z3="3.66866"
                           zFract="0.19065378"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.72541"
                           xFract="0.51438007"
                           y3="1.91808"
                           yFract="0.26483585"
                           z3="5.9100"
                           zFract="0.30713227"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4631"
                           xFract="0.75430886"
                           y3="7.12744"
                           yFract="0.98410996"
                           z3="5.59931"
                           zFract="0.29098626"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.17424"
                           xFract="0.43827815"
                           y3="6.91814"
                           yFract="0.95521119"
                           z3="7.63328"
                           zFract="0.39668809"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.38395"
                           xFract="0.74338035"
                           y3="1.39128"
                           yFract="0.19209878"
                           z3="7.87259"
                           zFract="0.4091246"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.51036"
                           xFract="0.48468738"
                           y3="3.53155"
                           yFract="0.48761316"
                           z3="3.64288"
                           zFract="0.18931404"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.34041"
                           xFract="0.73736863"
                           y3="5.24466"
                           yFract="0.7241481"
                           z3="3.84437"
                           zFract="0.19978512"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.66822"
                           xFract="0.50648365"
                           y3="5.26091"
                           yFract="0.72639179"
                           z3="5.6786"
                           zFract="0.29510682"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.52215"
                           xFract="0.76246209"
                           y3="3.44614"
                           yFract="0.47582031"
                           z3="5.46023"
                           zFract="0.28375851"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.39821"
                           xFract="0.60727586"
                           y3="3.82368"
                           yFract="0.52794854"
                           z3="7.61041"
                           zFract="0.39549957"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.52038"
                           xFract="0.7622177"
                           y3="6.01809"
                           yFract="0.83093822"
                           z3="7.80755"
                           zFract="0.40574459"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s4;;;s8;;s2s3;s11;s11s12;s2s3s11s12s13;s3s13s14;s8s14s15;s8s15s16;s7s10s15s16s17;;s9s10s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s8s16;s24;s10;s5s25;s8s9s20;s19s27;s2s12s14s22s23;s31;s12s14s16s25s31s32;s22s23s26s31s32s33;s6s14s16s23s33s34;s5s25s28s33s34s35;s8s16s18s28s29s35s36;s19s26s27s36s37;s19s27s30s37s38;s28s29s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.52">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.22316"
                           xFract="0.99732635"
                           y3="7.07128"
                           yFract="0.97635576"
                           z3="3.70884"
                           zFract="0.19274187"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.83535"
                           xFract="0.25341304"
                           y3="1.55837"
                           yFract="0.21516946"
                           z3="3.7925"
                           zFract="0.19708953"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.06854"
                           xFract="0.00946355"
                           y3="1.75916"
                           yFract="0.24289322"
                           z3="5.80716"
                           zFract="0.30178785"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.9762"
                           xFract="0.27286068"
                           y3="7.11055"
                           yFract="0.9817779"
                           z3="5.44824"
                           zFract="0.28313541"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.72589"
                           xFract="0.10022611"
                           y3="7.0846"
                           yFract="0.97819489"
                           z3="7.6682"
                           zFract="0.39850282"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.05837"
                           xFract="0.28420617"
                           y3="2.14445"
                           yFract="0.29609153"
                           z3="7.78662"
                           zFract="0.40465689"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.0766"
                           xFract="0.01057642"
                           y3="3.71188"
                           yFract="0.51251194"
                           z3="3.57324"
                           zFract="0.18569497"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.90152"
                           xFract="0.26254935"
                           y3="5.40815"
                           yFract="0.74672172"
                           z3="3.77385"
                           zFract="0.19612032"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.01691"
                           xFract="0.00233482"
                           y3="5.36653"
                           yFract="0.74097511"
                           z3="5.67357"
                           zFract="0.29484542"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.63396"
                           xFract="0.22560643"
                           y3="3.63539"
                           yFract="0.5019507"
                           z3="5.69083"
                           zFract="0.29574239"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.81538"
                           xFract="0.94102277"
                           y3="3.58848"
                           yFract="0.49547368"
                           z3="7.55217"
                           zFract="0.39247294"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.82658"
                           xFract="0.25220213"
                           y3="4.78095"
                           yFract="0.66012208"
                           z3="7.82641"
                           zFract="0.40672471"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.77744"
                           xFract="0.52156403"
                           y3="7.14691"
                           yFract="0.98679825"
                           z3="3.6264"
                           zFract="0.18845761"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.62496"
                           xFract="0.77665742"
                           y3="1.78272"
                           yFract="0.24614623"
                           z3="3.67708"
                           zFract="0.19109136"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.72941"
                           xFract="0.51493236"
                           y3="1.90957"
                           yFract="0.26366085"
                           z3="5.90553"
                           zFract="0.30689997"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45954"
                           xFract="0.75381732"
                           y3="7.13701"
                           yFract="0.98543132"
                           z3="5.60394"
                           zFract="0.29122687"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.1830"
                           xFract="0.43948767"
                           y3="6.92116"
                           yFract="0.95562818"
                           z3="7.64333"
                           zFract="0.39721037"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.38145"
                           xFract="0.74303516"
                           y3="1.37207"
                           yFract="0.18944639"
                           z3="7.86744"
                           zFract="0.40885697"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.52138"
                           xFract="0.48620895"
                           y3="3.53343"
                           yFract="0.48787274"
                           z3="3.65813"
                           zFract="0.19010656"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.34602"
                           xFract="0.73814322"
                           y3="5.24358"
                           yFract="0.72399898"
                           z3="3.83864"
                           zFract="0.19948734"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.66282"
                           xFract="0.50573805"
                           y3="5.26559"
                           yFract="0.72703798"
                           z3="5.68706"
                           zFract="0.29554647"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.51899"
                           xFract="0.76202578"
                           y3="3.43648"
                           yFract="0.47448652"
                           z3="5.46586"
                           zFract="0.28405109"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.39305"
                           xFract="0.6065634"
                           y3="3.82295"
                           yFract="0.52784775"
                           z3="7.62012"
                           zFract="0.39600418"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.52805"
                           xFract="0.76327673"
                           y3="6.03719"
                           yFract="0.83357542"
                           z3="7.80945"
                           zFract="0.40584333"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" 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 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s4;s6;;s8;;s2s3;s11;s11s12;s2s3s11s12s13;s3s13s14;s8s14s15;s8s15s16;s7s10s15s16s17;;s9s10s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s8s16;s24;s10;s5s25;s8s9s20;s19s27;s2s12s14s22s23;s31;s12s14s16s25s31s32;s22s23s26s31s32s33;s6s14s16s23s33s34;s5s25s28s33s34s35;s8s16s18s28s29s35s36;s19s26s27s36s37;s19s27s30s37s38;s28s29s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.53">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.22459"
                           xFract="0.99752379"
                           y3="7.08678"
                           yFract="0.97849589"
                           z3="3.70225"
                           zFract="0.1923994"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.83564"
                           xFract="0.25345308"
                           y3="1.57506"
                           yFract="0.21747391"
                           z3="3.80208"
                           zFract="0.19758739"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.06702"
                           xFract="0.00925368"
                           y3="1.74577"
                           yFract="0.24104442"
                           z3="5.80975"
                           zFract="0.30192245"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.97652"
                           xFract="0.27290486"
                           y3="7.10632"
                           yFract="0.98119385"
                           z3="5.44876"
                           zFract="0.28316244"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.71624"
                           xFract="0.0988937"
                           y3="7.08557"
                           yFract="0.97832883"
                           z3="7.67968"
                           zFract="0.39909941"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.05062"
                           xFract="0.2831361"
                           y3="2.14641"
                           yFract="0.29636215"
                           z3="7.79749"
                           zFract="0.40522179"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.07585"
                           xFract="0.01047287"
                           y3="3.70857"
                           yFract="0.51205491"
                           z3="3.57028"
                           zFract="0.18554115"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.90807"
                           xFract="0.26345374"
                           y3="5.4039"
                           yFract="0.74613491"
                           z3="3.77103"
                           zFract="0.19597377"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.02047"
                           xFract="0.00282636"
                           y3="5.37098"
                           yFract="0.74158953"
                           z3="5.69444"
                           zFract="0.29592999"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.65033"
                           xFract="0.22786669"
                           y3="3.61829"
                           yFract="0.49958965"
                           z3="5.67716"
                           zFract="0.29503198"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.82613"
                           xFract="0.94250706"
                           y3="3.59295"
                           yFract="0.49609087"
                           z3="7.55422"
                           zFract="0.39257948"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.82923"
                           xFract="0.25256803"
                           y3="4.76823"
                           yFract="0.65836579"
                           z3="7.8377"
                           zFract="0.40731143"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.76532"
                           xFract="0.51989058"
                           y3="7.1480"
                           yFract="0.98694875"
                           z3="3.63806"
                           zFract="0.18906356"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.6178"
                           xFract="0.77566881"
                           y3="1.79065"
                           yFract="0.24724116"
                           z3="3.68565"
                           zFract="0.19153672"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.73278"
                           xFract="0.51539767"
                           y3="1.90049"
                           yFract="0.26240714"
                           z3="5.9008"
                           zFract="0.30665416"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45583"
                           xFract="0.75330506"
                           y3="7.14715"
                           yFract="0.98683139"
                           z3="5.60864"
                           zFract="0.29147112"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.19224"
                           xFract="0.44076347"
                           y3="6.92459"
                           yFract="0.95610177"
                           z3="7.65291"
                           zFract="0.39770822"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.37898"
                           xFract="0.74269412"
                           y3="1.35295"
                           yFract="0.18680642"
                           z3="7.86116"
                           zFract="0.40853061"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.53259"
                           xFract="0.48775675"
                           y3="3.53488"
                           yFract="0.48807294"
                           z3="3.67387"
                           zFract="0.19092454"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.35203"
                           xFract="0.73897304"
                           y3="5.24308"
                           yFract="0.72392994"
                           z3="3.83229"
                           zFract="0.19915735"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.65743"
                           xFract="0.50499384"
                           y3="5.27018"
                           yFract="0.72767173"
                           z3="5.69568"
                           zFract="0.29599443"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.51611"
                           xFract="0.76162813"
                           y3="3.42737"
                           yFract="0.47322867"
                           z3="5.47151"
                           zFract="0.28434471"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.38688"
                           xFract="0.60571149"
                           y3="3.82188"
                           yFract="0.52770001"
                           z3="7.6298"
                           zFract="0.39650724"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.53611"
                           xFract="0.7643896"
                           y3="6.05592"
                           yFract="0.83616154"
                           z3="7.81077"
                           zFract="0.40591193"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" 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 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s4;s6;;s8;;s2s3;s11;s11s12;s2s3s11s12s13;s3s13s14;s8s14s15;s8;s7s10s15s16s17;;s9s10s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s8s16;s24;s10;s5s25;s8s9s20;s19s27;s2s12s14s22s23;s31;s12s14s16s25s31s32;s22s23s26s31s32s33;s6s14s16s23s33s34;s5s25s28s33s34s35;s8s16s18s28s29s35s36;s19s26s27s35s36s37;s19s27s30s37s38;s28s29s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.54">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.22596"
                           xFract="0.99771295"
                           y3="7.10234"
                           yFract="0.98064432"
                           z3="3.69601"
                           zFract="0.19207511"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.83581"
                           xFract="0.25347655"
                           y3="1.59285"
                           yFract="0.21993023"
                           z3="3.81122"
                           zFract="0.19806237"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.06557"
                           xFract="0.00905347"
                           y3="1.73168"
                           yFract="0.23909897"
                           z3="5.81236"
                           zFract="0.30205809"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.97652"
                           xFract="0.27290486"
                           y3="7.10248"
                           yFract="0.98066365"
                           z3="5.45047"
                           zFract="0.2832513"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.70607"
                           xFract="0.09748949"
                           y3="7.08673"
                           yFract="0.97848899"
                           z3="7.69044"
                           zFract="0.39965859"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.04281"
                           xFract="0.28205775"
                           y3="2.14831"
                           yFract="0.29662449"
                           z3="7.8074"
                           zFract="0.40573679"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.07512"
                           xFract="0.01037207"
                           y3="3.70463"
                           yFract="0.5115109"
                           z3="3.56823"
                           zFract="0.18543461"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.91434"
                           xFract="0.26431946"
                           y3="5.39948"
                           yFract="0.74552463"
                           z3="3.7677"
                           zFract="0.19580072"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.02369"
                           xFract="0.00327096"
                           y3="5.37588"
                           yFract="0.74226609"
                           z3="5.71537"
                           zFract="0.29701769"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.6674"
                           xFract="0.23022361"
                           y3="3.60063"
                           yFract="0.49715127"
                           z3="5.66332"
                           zFract="0.29431274"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.83741"
                           xFract="0.94406453"
                           y3="3.59735"
                           yFract="0.49669839"
                           z3="7.55608"
                           zFract="0.39267614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.83209"
                           xFract="0.25296292"
                           y3="4.75582"
                           yFract="0.65665229"
                           z3="7.84828"
                           zFract="0.40786126"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.75311"
                           xFract="0.5182047"
                           y3="7.14962"
                           yFract="0.98717243"
                           z3="3.65019"
                           zFract="0.18969393"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.61004"
                           xFract="0.77459736"
                           y3="1.79823"
                           yFract="0.24828775"
                           z3="3.69426"
                           zFract="0.19198417"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.73547"
                           xFract="0.51576909"
                           y3="1.89085"
                           yFract="0.26107611"
                           z3="5.89586"
                           zFract="0.30639744"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45198"
                           xFract="0.75277348"
                           y3="7.15777"
                           yFract="0.98829773"
                           z3="5.61333"
                           zFract="0.29171485"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.20184"
                           xFract="0.44208897"
                           y3="6.9284"
                           yFract="0.95662783"
                           z3="7.66201"
                           zFract="0.39818113"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.37655"
                           xFract="0.7423586"
                           y3="1.33404"
                           yFract="0.18419545"
                           z3="7.8538"
                           zFract="0.40814812"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.54394"
                           xFract="0.48932389"
                           y3="3.53588"
                           yFract="0.48821102"
                           z3="3.69003"
                           zFract="0.19176434"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.3584"
                           xFract="0.73985257"
                           y3="5.2432"
                           yFract="0.72394651"
                           z3="3.82543"
                           zFract="0.19880084"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.65212"
                           xFract="0.50426067"
                           y3="5.27465"
                           yFract="0.72828892"
                           z3="5.70442"
                           zFract="0.29644864"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.51355"
                           xFract="0.76127466"
                           y3="3.41892"
                           yFract="0.47206195"
                           z3="5.47725"
                           zFract="0.28464301"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.37982"
                           xFract="0.60473669"
                           y3="3.82052"
                           yFract="0.52751223"
                           z3="7.6394"
                           zFract="0.39700613"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.54452"
                           xFract="0.76555079"
                           y3="6.0741"
                           yFract="0.83867171"
                           z3="7.81154"
                           zFract="0.40595194"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s4;s6;;s8;;s2s3;s11;s11s12;s2s3s11s12s13;s3s13s14;s8s14s15;s8;s7s10s15s16s17;;s9s10s18;s2s4;s21;s2s4s14s21s22;s21s22s23;s8s16;s24;s10;s5s25;s8s9s20;s27;s2s12s14s22s23;s31;s12s14s16s25s31s32;s22s23s26s31s32s33;s6s14s16s23s33s34;s5s25s28s33s34s35;s8s16s18s28s29s35s36;s19s26s27s35s36s37;s19s27s30s37s38;s28s29s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.55">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.22726"
                           xFract="0.99789245"
                           y3="7.11788"
                           yFract="0.98278998"
                           z3="3.69017"
                           zFract="0.19177162"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.83587"
                           xFract="0.25348483"
                           y3="1.61165"
                           yFract="0.22252601"
                           z3="3.8199"
                           zFract="0.19851346"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.06422"
                           xFract="0.00886707"
                           y3="1.71697"
                           yFract="0.23706791"
                           z3="5.81503"
                           zFract="0.30219684"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.97617"
                           xFract="0.27285653"
                           y3="7.09909"
                           yFract="0.98019558"
                           z3="5.45336"
                           zFract="0.28340149"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.69551"
                           xFract="0.09603144"
                           y3="7.08804"
                           yFract="0.97866987"
                           z3="7.70046"
                           zFract="0.40017931"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.03496"
                           xFract="0.28097387"
                           y3="2.15014"
                           yFract="0.29687717"
                           z3="7.81632"
                           zFract="0.40620035"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.07445"
                           xFract="0.01027957"
                           y3="3.70011"
                           yFract="0.51088681"
                           z3="3.56714"
                           zFract="0.18537797"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.92023"
                           xFract="0.26513271"
                           y3="5.3949"
                           yFract="0.74489225"
                           z3="3.76391"
                           zFract="0.19560376"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.02662"
                           xFract="0.00367551"
                           y3="5.38114"
                           yFract="0.74299236"
                           z3="5.73628"
                           zFract="0.29810434"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.68503"
                           xFract="0.23265784"
                           y3="3.58256"
                           yFract="0.49465628"
                           z3="5.64942"
                           zFract="0.29359038"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.84912"
                           xFract="0.94568137"
                           y3="3.60164"
                           yFract="0.49729072"
                           z3="7.55775"
                           zFract="0.39276292"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.83519"
                           xFract="0.25339094"
                           y3="4.74376"
                           yFract="0.65498713"
                           z3="7.85808"
                           zFract="0.40837054"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.74091"
                           xFract="0.51652021"
                           y3="7.15176"
                           yFract="0.9874679"
                           z3="3.66267"
                           zFract="0.19034249"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.60172"
                           xFract="0.77344859"
                           y3="1.80539"
                           yFract="0.24927636"
                           z3="3.70284"
                           zFract="0.19243006"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.73744"
                           xFract="0.51604109"
                           y3="1.88065"
                           yFract="0.25966776"
                           z3="5.89076"
                           zFract="0.3061324"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44801"
                           xFract="0.75222533"
                           y3="7.16877"
                           yFract="0.98981653"
                           z3="5.61794"
                           zFract="0.29195442"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.21166"
                           xFract="0.44344485"
                           y3="6.93256"
                           yFract="0.95720221"
                           z3="7.67061"
                           zFract="0.39862806"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.37418"
                           xFract="0.74203137"
                           y3="1.31548"
                           yFract="0.18163281"
                           z3="7.84541"
                           zFract="0.40771211"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.5554"
                           xFract="0.49090621"
                           y3="3.53643"
                           yFract="0.48828696"
                           z3="3.70649"
                           zFract="0.19261974"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.36511"
                           xFract="0.74077904"
                           y3="5.24399"
                           yFract="0.72405559"
                           z3="3.81817"
                           zFract="0.19842355"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.64697"
                           xFract="0.50354959"
                           y3="5.2790"
                           yFract="0.72888954"
                           z3="5.71327"
                           zFract="0.29690856"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.51135"
                           xFract="0.7609709"
                           y3="3.41126"
                           yFract="0.47100431"
                           z3="5.48314"
                           zFract="0.28494911"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.37196"
                           xFract="0.60365143"
                           y3="3.81889"
                           yFract="0.52728717"
                           z3="7.64889"
                           zFract="0.39749931"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.55326"
                           xFract="0.76675756"
                           y3="6.09157"
                           yFract="0.84108385"
                           z3="7.8118"
                           zFract="0.40596545"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a39" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s4;s6;;s8;;s2s3;s11;s11s12;s2s3s11s12s13;s3s13s14;s8s14s15;s8s9;s7s10s15s16s17;;s9s10s18;s2s4;s21;s2s4s14s21s22;s21s22s23;s8s16;s24;s10s18;s5s25;s8s9s20;s27;s2s12s14s22s23;s31;s12s14s16s25s31s32;s22s23s26s31s32s33;s6s14s16s23s26s33s34;s5s25s28s33s34s35;s8s16s18s28s29s35s36;s19s26s27s35s36s37;s19s37s38;s28s29s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.56">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.22852"
                           xFract="0.99806642"
                           y3="7.13332"
                           yFract="0.98492183"
                           z3="3.68477"
                           zFract="0.19149099"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.83581"
                           xFract="0.25347655"
                           y3="1.63133"
                           yFract="0.2252433"
                           z3="3.82813"
                           zFract="0.19894116"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.06299"
                           xFract="0.00869724"
                           y3="1.70174"
                           yFract="0.23496505"
                           z3="5.81776"
                           zFract="0.30233872"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.97542"
                           xFract="0.27275298"
                           y3="7.09617"
                           yFract="0.9797924"
                           z3="5.45741"
                           zFract="0.28361196"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.68468"
                           xFract="0.0945361"
                           y3="7.0895"
                           yFract="0.97887145"
                           z3="7.70973"
                           zFract="0.40066106"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.0271"
                           xFract="0.27988861"
                           y3="2.15187"
                           yFract="0.29711603"
                           z3="7.82423"
                           zFract="0.40661142"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.07383"
                           xFract="0.01019396"
                           y3="3.69505"
                           yFract="0.51018816"
                           z3="3.56701"
                           zFract="0.18537121"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.92569"
                           xFract="0.26588659"
                           y3="5.39017"
                           yFract="0.74423916"
                           z3="3.7597"
                           zFract="0.19538497"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.02932"
                           xFract="0.00404831"
                           y3="5.38667"
                           yFract="0.74375591"
                           z3="5.7571"
                           zFract="0.29918632"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.70307"
                           xFract="0.23514869"
                           y3="3.56418"
                           yFract="0.49211849"
                           z3="5.63554"
                           zFract="0.29286906"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.86116"
                           xFract="0.94734377"
                           y3="3.60578"
                           yFract="0.49786235"
                           z3="7.55919"
                           zFract="0.39283776"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.83854"
                           xFract="0.25385349"
                           y3="4.73209"
                           yFract="0.65337581"
                           z3="7.86704"
                           zFract="0.40883618"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.72885"
                           xFract="0.51485504"
                           y3="7.15439"
                           yFract="0.98783104"
                           z3="3.67541"
                           zFract="0.19100457"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.59286"
                           xFract="0.77222526"
                           y3="1.81206"
                           yFract="0.25019731"
                           z3="3.71128"
                           zFract="0.19286867"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.73864"
                           xFract="0.51620678"
                           y3="1.86993"
                           yFract="0.25818762"
                           z3="5.88553"
                           zFract="0.3058606"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44395"
                           xFract="0.75166475"
                           y3="7.18005"
                           yFract="0.991374"
                           z3="5.62238"
                           zFract="0.29218516"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.2216"
                           xFract="0.4448173"
                           y3="6.93705"
                           yFract="0.95782216"
                           z3="7.67869"
                           zFract="0.39904796"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.37189"
                           xFract="0.74171518"
                           y3="1.29742"
                           yFract="0.17913921"
                           z3="7.83604"
                           zFract="0.40722516"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.56693"
                           xFract="0.4924982"
                           y3="3.53654"
                           yFract="0.48830214"
                           z3="3.72317"
                           zFract="0.19348657"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.37214"
                           xFract="0.7417497"
                           y3="5.24547"
                           yFract="0.72425994"
                           z3="3.81062"
                           zFract="0.19803119"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.64205"
                           xFract="0.50287027"
                           y3="5.28319"
                           yFract="0.72946807"
                           z3="5.72219"
                           zFract="0.29737211"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.50957"
                           xFract="0.76072513"
                           y3="3.4045"
                           yFract="0.47007093"
                           z3="5.48924"
                           zFract="0.28526611"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.36342"
                           xFract="0.60247229"
                           y3="3.81702"
                           yFract="0.52702897"
                           z3="7.65822"
                           zFract="0.39798417"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.56231"
                           xFract="0.76800712"
                           y3="6.10811"
                           yFract="0.84336759"
                           z3="7.81158"
                           zFract="0.40595402"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a39" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s4;s6;;s8;;s2s3;s11;s11s12;s2s3s11s12s13;s3s13s14;s8s14s15;s8s9;s6s7s10s15s16s17;;s9s10s18;s2s4;s21;s2s4s14s21s22;s21s22s23;s8s16;s24;s10s18;s5s25;s8s9s20;s27;s2s12s14s22s23;s31;s12s14s16s25s31s32;s22s23s26s31s32s33;s6s14s16s18s23s26s34;s5s25s28s33s34s35;s8s16s18s28s29s35s36;s19s26s27s35s36s37;s19s37s38;s28s29s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.57">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.22976"
                           xFract="0.99823763"
                           y3="7.14861"
                           yFract="0.98703297"
                           z3="3.67983"
                           zFract="0.19123427"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.83565"
                           xFract="0.25345446"
                           y3="1.65176"
                           yFract="0.22806414"
                           z3="3.83588"
                           zFract="0.19934391"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.0619"
                           xFract="0.00854674"
                           y3="1.68608"
                           yFract="0.23280282"
                           z3="5.82056"
                           zFract="0.30248423"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.97423"
                           xFract="0.27258867"
                           y3="7.09375"
                           yFract="0.97945827"
                           z3="5.4626"
                           zFract="0.28388168"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.6737"
                           xFract="0.09302006"
                           y3="7.09109"
                           yFract="0.97909099"
                           z3="7.71826"
                           zFract="0.40110435"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.01924"
                           xFract="0.27880336"
                           y3="2.15348"
                           yFract="0.29733833"
                           z3="7.83111"
                           zFract="0.40696896"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.07327"
                           xFract="0.01011664"
                           y3="3.6895"
                           yFract="0.50942185"
                           z3="3.56785"
                           zFract="0.18541487"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.93066"
                           xFract="0.26657281"
                           y3="5.38532"
                           yFract="0.74356951"
                           z3="3.75513"
                           zFract="0.19514748"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.03184"
                           xFract="0.00439626"
                           y3="5.39242"
                           yFract="0.74454983"
                           z3="5.77775"
                           zFract="0.30025947"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.7214"
                           xFract="0.23767957"
                           y3="3.54563"
                           yFract="0.48955723"
                           z3="5.6218"
                           zFract="0.29215502"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.87343"
                           xFract="0.94903793"
                           y3="3.60972"
                           yFract="0.49840636"
                           z3="7.56041"
                           zFract="0.39290116"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.84216"
                           xFract="0.25435332"
                           y3="4.72088"
                           yFract="0.65182801"
                           z3="7.87512"
                           zFract="0.40925608"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.7170"
                           xFract="0.51321887"
                           y3="7.15749"
                           yFract="0.98825907"
                           z3="3.68833"
                           zFract="0.191676"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.5835"
                           xFract="0.7709329"
                           y3="1.81818"
                           yFract="0.25104232"
                           z3="3.7195"
                           zFract="0.19329585"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.73905"
                           xFract="0.51626339"
                           y3="1.8587"
                           yFract="0.25663705"
                           z3="5.88021"
                           zFract="0.30558413"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43981"
                           xFract="0.75109313"
                           y3="7.19151"
                           yFract="0.99295632"
                           z3="5.62657"
                           zFract="0.29240291"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.23154"
                           xFract="0.44618975"
                           y3="6.94183"
                           yFract="0.95848215"
                           z3="7.68623"
                           zFract="0.3994398"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.36969"
                           xFract="0.74141142"
                           y3="1.28003"
                           yFract="0.17673811"
                           z3="7.82576"
                           zFract="0.40669093"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.57848"
                           xFract="0.49409294"
                           y3="3.53621"
                           yFract="0.48825658"
                           z3="3.73997"
                           zFract="0.19435964"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.37946"
                           xFract="0.7427604"
                           y3="5.24766"
                           yFract="0.72456232"
                           z3="3.80287"
                           zFract="0.19762844"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.63741"
                           xFract="0.50222961"
                           y3="5.28722"
                           yFract="0.73002451"
                           z3="5.73118"
                           zFract="0.29783931"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.50824"
                           xFract="0.76054149"
                           y3="3.39872"
                           yFract="0.46927287"
                           z3="5.49564"
                           zFract="0.28559871"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.35428"
                           xFract="0.6012103"
                           y3="3.81494"
                           yFract="0.52674178"
                           z3="7.66735"
                           zFract="0.39845864"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.57162"
                           xFract="0.76929258"
                           y3="6.12355"
                           yFract="0.84549944"
                           z3="7.81093"
                           zFract="0.40592024"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a39" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s4;s6;;s8;;s2s3;s11;s11s12;s2s3s11s12s13;s3s13s14;s8s14s15;s8s9;s6s7s10s15s16s17;;s9s10s18;s2s4;s21;s2s4s14s21s22;s21s22s23;s8s16;s24;s10s18;s5s25;s8s9s20;s27;s2s12s14s22s23;s31;s12s14s16s25s31s32;s22s23s26s31s32s33;s6s14s16s18s23s26s34;s5s25s28s33s34s35;s8s16s18s28s29s35s36;s19s26s27s35s36s37;s19s20s37s38;s28s29s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.58">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.2310"
                           xFract="0.99840884"
                           y3="7.16368"
                           yFract="0.98911374"
                           z3="3.67539"
                           zFract="0.19100353"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.83538"
                           xFract="0.25341718"
                           y3="1.6728"
                           yFract="0.2309692"
                           z3="3.84313"
                           zFract="0.19972068"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.06098"
                           xFract="0.00841972"
                           y3="1.67009"
                           yFract="0.23059502"
                           z3="5.82345"
                           zFract="0.30263442"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.97256"
                           xFract="0.27235809"
                           y3="7.09186"
                           yFract="0.97919731"
                           z3="5.46887"
                           zFract="0.28420752"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.66268"
                           xFract="0.09149849"
                           y3="7.09282"
                           yFract="0.97932986"
                           z3="7.72605"
                           zFract="0.40150918"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.01141"
                           xFract="0.27772224"
                           y3="2.15496"
                           yFract="0.29754268"
                           z3="7.83697"
                           zFract="0.40727349"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.07277"
                           xFract="0.0100476"
                           y3="3.68351"
                           yFract="0.50859479"
                           z3="3.56967"
                           zFract="0.18550945"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.93508"
                           xFract="0.2671831"
                           y3="5.38036"
                           yFract="0.74288466"
                           z3="3.75025"
                           zFract="0.19489387"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.03421"
                           xFract="0.00472349"
                           y3="5.39831"
                           yFract="0.74536308"
                           z3="5.79815"
                           zFract="0.30131962"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.73988"
                           xFract="0.24023117"
                           y3="3.52705"
                           yFract="0.48699183"
                           z3="5.6083"
                           zFract="0.29145345"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.88582"
                           xFract="0.95074866"
                           y3="3.61342"
                           yFract="0.49891723"
                           z3="7.56138"
                           zFract="0.39295157"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.84608"
                           xFract="0.25489456"
                           y3="4.71016"
                           yFract="0.65034786"
                           z3="7.88228"
                           zFract="0.40962818"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.70544"
                           xFract="0.51162274"
                           y3="7.16103"
                           yFract="0.98874785"
                           z3="3.70132"
                           zFract="0.19235107"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.57368"
                           xFract="0.76957701"
                           y3="1.82367"
                           yFract="0.25180034"
                           z3="3.72741"
                           zFract="0.19370692"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.73866"
                           xFract="0.51620954"
                           y3="1.84699"
                           yFract="0.25502021"
                           z3="5.87484"
                           zFract="0.30530506"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43562"
                           xFract="0.7505146"
                           y3="7.20304"
                           yFract="0.99454831"
                           z3="5.63041"
                           zFract="0.29260247"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.24138"
                           xFract="0.4475484"
                           y3="6.94689"
                           yFract="0.9591808"
                           z3="7.69324"
                           zFract="0.3998041"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.36758"
                           xFract="0.74112008"
                           y3="1.26351"
                           yFract="0.17445714"
                           z3="7.81465"
                           zFract="0.40611356"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.59004"
                           xFract="0.49568907"
                           y3="3.53547"
                           yFract="0.48815441"
                           z3="3.75679"
                           zFract="0.19523374"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.38703"
                           xFract="0.74380561"
                           y3="5.25059"
                           yFract="0.72496688"
                           z3="3.7950"
                           zFract="0.19721945"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.63311"
                           xFract="0.50163589"
                           y3="5.29105"
                           yFract="0.73055333"
                           z3="5.74019"
                           zFract="0.29830754"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.50737"
                           xFract="0.76042137"
                           y3="3.39399"
                           yFract="0.46861978"
                           z3="5.50239"
                           zFract="0.28594949"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.34464"
                           xFract="0.59987927"
                           y3="3.81265"
                           yFract="0.52642559"
                           z3="7.67622"
                           zFract="0.3989196"/>
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                           id="a40"
                           x3="5.58116"
                           xFract="0.7706098"
                           y3="6.13767"
                           yFract="0.84744904"
                           z3="7.80988"
                           zFract="0.40586568"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
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                     <bond atomRefs2="a8 a16" order="S"/>
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                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
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                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
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                     <bond atomRefs2="a16 a25" order="S"/>
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                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a39" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s4;s6;;s8;;s2s3;s11;s11s12;s2s3s11s12s13;s3s6s13s14;s8s14s15;s8s9;s6s7s10s15s16s17;;s9s10s18;s2s4;s21;s2s4s14s21s22;s21s22s23;s8s16;s24;s10s18;s5s25;s8s9s20;s27;s2s12s14s22s23;s31;s12s14s16s25s31s32;s22s23s26s31s32s33;s6s14s16s18s23s26s34;s5s25s28s33s34s35;s8s16s18s28s29s35s36;s19s26s27s35s36s37;s19s20s37s38;s28s29s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.59">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.23225"
                           xFract="0.99858143"
                           y3="7.17848"
                           yFract="0.99115723"
                           z3="3.67145"
                           zFract="0.19079877"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.83501"
                           xFract="0.25336609"
                           y3="1.69427"
                           yFract="0.23393364"
                           z3="3.84985"
                           zFract="0.20006991"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.06025"
                           xFract="0.00831892"
                           y3="1.65386"
                           yFract="0.22835409"
                           z3="5.82643"
                           zFract="0.30278928"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.97037"
                           xFract="0.27205571"
                           y3="7.0905"
                           yFract="0.97900953"
                           z3="5.47617"
                           zFract="0.28458689"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.65175"
                           xFract="0.08998935"
                           y3="7.0947"
                           yFract="0.97958944"
                           z3="7.73311"
                           zFract="0.40187607"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.00362"
                           xFract="0.27664665"
                           y3="2.15628"
                           yFract="0.29772494"
                           z3="7.84178"
                           zFract="0.40752346"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.07234"
                           xFract="0.00998823"
                           y3="3.67712"
                           yFract="0.5077125"
                           z3="3.57244"
                           zFract="0.1856534"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.93892"
                           xFract="0.2677133"
                           y3="5.37533"
                           yFract="0.74219015"
                           z3="3.74513"
                           zFract="0.19462779"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.03648"
                           xFract="0.00503692"
                           y3="5.40429"
                           yFract="0.74618876"
                           z3="5.81823"
                           zFract="0.30236314"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.75838"
                           xFract="0.24278553"
                           y3="3.50856"
                           yFract="0.48443885"
                           z3="5.59518"
                           zFract="0.29077163"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.89824"
                           xFract="0.95246353"
                           y3="3.61684"
                           yFract="0.49938944"
                           z3="7.5621"
                           zFract="0.39298899"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.8503"
                           xFract="0.25547723"
                           y3="4.7000"
                           yFract="0.64894504"
                           z3="7.8885"
                           zFract="0.40995142"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.69425"
                           xFract="0.5100777"
                           y3="7.16499"
                           yFract="0.98929462"
                           z3="3.71431"
                           zFract="0.19302613"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.56343"
                           xFract="0.76816176"
                           y3="1.8285"
                           yFract="0.25246723"
                           z3="3.73495"
                           zFract="0.19409876"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.73744"
                           xFract="0.51604109"
                           y3="1.83483"
                           yFract="0.25334124"
                           z3="5.86944"
                           zFract="0.30502443"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4314"
                           xFract="0.74993193"
                           y3="7.21451"
                           yFract="0.99613201"
                           z3="5.63382"
                           zFract="0.29277968"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.25102"
                           xFract="0.44887942"
                           y3="6.9522"
                           yFract="0.95991397"
                           z3="7.6997"
                           zFract="0.40013982"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.36559"
                           xFract="0.74084532"
                           y3="1.24805"
                           yFract="0.17232252"
                           z3="7.80279"
                           zFract="0.40549722"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.60159"
                           xFract="0.49728382"
                           y3="3.53436"
                           yFract="0.48800114"
                           z3="3.77354"
                           zFract="0.19610421"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.39482"
                           xFract="0.7448812"
                           y3="5.25426"
                           yFract="0.72547361"
                           z3="3.7871"
                           zFract="0.1968089"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.62919"
                           xFract="0.50109465"
                           y3="5.29467"
                           yFract="0.73105315"
                           z3="5.74922"
                           zFract="0.29877681"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.5070"
                           xFract="0.76037028"
                           y3="3.39036"
                           yFract="0.46811857"
                           z3="5.50957"
                           zFract="0.28632263"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.33458"
                           xFract="0.59849025"
                           y3="3.81017"
                           yFract="0.52608317"
                           z3="7.68481"
                           zFract="0.39936601"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.59088"
                           xFract="0.77195188"
                           y3="6.15026"
                           yFract="0.84918738"
                           z3="7.80848"
                           zFract="0.40579292"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a39" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s4;s6;;s8;;s2s3;s11;s11s12;s2s3s11s12s13;s3s6s13s14;s8s14s15;s8s9;s6s7s10s15s16s17;;s9s10s18;s2s4;s21;s2s4s14s21s22;s21s22s23;s8s16;s24;s10s18;s5s25;s8s9s20;s27;s2s12s14s22s23;s31;s12s14s16s25s31s32;s22s23s26s31s32s33;s6s14s16s18s23s26s34;s5s25s33s34s35;s8s16s18s28s29s35s36;s19s26s27s35s36s37;s19s20s37s38;s28s29s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.60">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.23352"
                           xFract="0.99875679"
                           y3="7.19296"
                           yFract="0.99315653"
                           z3="3.66803"
                           zFract="0.19062104"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.83453"
                           xFract="0.25329982"
                           y3="1.7160"
                           yFract="0.23693397"
                           z3="3.85598"
                           zFract="0.20038847"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.05972"
                           xFract="0.00824574"
                           y3="1.63749"
                           yFract="0.22609383"
                           z3="5.82952"
                           zFract="0.30294986"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.96764"
                           xFract="0.27167877"
                           y3="7.08969"
                           yFract="0.97889769"
                           z3="5.48445"
                           zFract="0.28501718"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.64099"
                           xFract="0.08850368"
                           y3="7.09673"
                           yFract="0.97986972"
                           z3="7.73946"
                           zFract="0.40220607"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.99589"
                           xFract="0.27557934"
                           y3="2.15743"
                           yFract="0.29788372"
                           z3="7.84556"
                           zFract="0.4077199"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.07196"
                           xFract="0.00993576"
                           y3="3.67038"
                           yFract="0.50678189"
                           z3="3.57615"
                           zFract="0.1858462"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.94216"
                           xFract="0.26816066"
                           y3="5.37025"
                           yFract="0.74148874"
                           z3="3.73982"
                           zFract="0.19435184"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.03867"
                           xFract="0.0053393"
                           y3="5.41032"
                           yFract="0.74702134"
                           z3="5.83794"
                           zFract="0.30338744"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.77679"
                           xFract="0.24532746"
                           y3="3.49031"
                           yFract="0.48191901"
                           z3="5.58256"
                           zFract="0.29011579"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.91061"
                           xFract="0.9541715"
                           y3="3.61993"
                           yFract="0.49981609"
                           z3="7.56259"
                           zFract="0.39301445"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.85486"
                           xFract="0.25610685"
                           y3="4.69043"
                           yFract="0.64762367"
                           z3="7.89374"
                           zFract="0.41022373"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.68349"
                           xFract="0.50859203"
                           y3="7.16933"
                           yFract="0.98989385"
                           z3="3.72723"
                           zFract="0.19369756"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.5528"
                           xFract="0.76669404"
                           y3="1.8326"
                           yFract="0.25303333"
                           z3="3.74203"
                           zFract="0.19446669"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.73541"
                           xFract="0.5157608"
                           y3="1.82226"
                           yFract="0.25160566"
                           z3="5.86404"
                           zFract="0.30474381"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42715"
                           xFract="0.74934512"
                           y3="7.22582"
                           yFract="0.99769362"
                           z3="5.6367"
                           zFract="0.29292935"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.26039"
                           xFract="0.45017317"
                           y3="6.95774"
                           yFract="0.9606789"
                           z3="7.70559"
                           zFract="0.40044591"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.36372"
                           xFract="0.74058712"
                           y3="1.23389"
                           yFract="0.1703674"
                           z3="7.79027"
                           zFract="0.40484658"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.61311"
                           xFract="0.49887443"
                           y3="3.53293"
                           yFract="0.4878037"
                           z3="3.7901"
                           zFract="0.19696481"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.40281"
                           xFract="0.74598441"
                           y3="5.25869"
                           yFract="0.72608527"
                           z3="3.77922"
                           zFract="0.19639939"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.62567"
                           xFract="0.50060863"
                           y3="5.29808"
                           yFract="0.73152398"
                           z3="5.75825"
                           zFract="0.29924609"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.50712"
                           xFract="0.76038685"
                           y3="3.38787"
                           yFract="0.46777477"
                           z3="5.51723"
                           zFract="0.2867207"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.32417"
                           xFract="0.59705291"
                           y3="3.80751"
                           yFract="0.5257159"
                           z3="7.69308"
                           zFract="0.39979579"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.60075"
                           xFract="0.77331466"
                           y3="6.16112"
                           yFract="0.85068686"
                           z3="7.80675"
                           zFract="0.40570301"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a39" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s4;s6;;s8;;s2s3;s11;s11s12;s2s3s11s12s13;s3s6s13s14;s8s14s15;s8s9;s6s7s10s15s16s17;;s10s18;s2s4;s21;s2s4s14s21s22;s21s22s23;s8s16;s24;s10s18;s5s25;s8s9s20;s27;s2s12s14s22s23;s31;s12s14s16s25s31s32;s22s23s26s31s32s33;s6s14s16s18s23s26s34;s5s25s33s34s35;s8s16s18s28s29s35s36;s19s26s27s35s36;s19s20s37s38;s28s29s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.61">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.23484"
                           xFract="0.99893904"
                           y3="7.2071"
                           yFract="0.99510889"
                           z3="3.66517"
                           zFract="0.19047241"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.83395"
                           xFract="0.25321973"
                           y3="1.7378"
                           yFract="0.23994398"
                           z3="3.86146"
                           zFract="0.20067326"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.05943"
                           xFract="0.0082057"
                           y3="1.62108"
                           yFract="0.22382805"
                           z3="5.83271"
                           zFract="0.30311564"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.96434"
                           xFract="0.27122313"
                           y3="7.08943"
                           yFract="0.97886179"
                           z3="5.49364"
                           zFract="0.28549477"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.63054"
                           xFract="0.08706081"
                           y3="7.09894"
                           yFract="0.98017487"
                           z3="7.74513"
                           zFract="0.40250073"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.98822"
                           xFract="0.27452032"
                           y3="2.15837"
                           yFract="0.29801351"
                           z3="7.84831"
                           zFract="0.40786281"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.07161"
                           xFract="0.00988744"
                           y3="3.66333"
                           yFract="0.50580847"
                           z3="3.58078"
                           zFract="0.18608681"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.94478"
                           xFract="0.26852241"
                           y3="5.36514"
                           yFract="0.74078319"
                           z3="3.73439"
                           zFract="0.19406966"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.04082"
                           xFract="0.00563616"
                           y3="5.41636"
                           yFract="0.74785531"
                           z3="5.85723"
                           zFract="0.3043899"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.7950"
                           xFract="0.24784177"
                           y3="3.47244"
                           yFract="0.47945164"
                           z3="5.57058"
                           zFract="0.28949321"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.92284"
                           xFract="0.95586014"
                           y3="3.62266"
                           yFract="0.50019303"
                           z3="7.56284"
                           zFract="0.39302744"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.85978"
                           xFract="0.25678617"
                           y3="4.68151"
                           yFract="0.64639206"
                           z3="7.89801"
                           zFract="0.41044564"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6732"
                           xFract="0.50717126"
                           y3="7.17405"
                           yFract="0.99054556"
                           z3="3.7400"
                           zFract="0.1943612"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.54182"
                           xFract="0.765178"
                           y3="1.83594"
                           yFract="0.2534945"
                           z3="3.7486"
                           zFract="0.19480812"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.73258"
                           xFract="0.51537006"
                           y3="1.80932"
                           yFract="0.24981899"
                           z3="5.85865"
                           zFract="0.3044637"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42289"
                           xFract="0.74875693"
                           y3="7.23683"
                           yFract="0.99921381"
                           z3="5.63896"
                           zFract="0.2930468"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.26941"
                           xFract="0.45141859"
                           y3="6.96347"
                           yFract="0.96147006"
                           z3="7.71093"
                           zFract="0.40072342"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.36198"
                           xFract="0.74034687"
                           y3="1.22121"
                           yFract="0.16861663"
                           z3="7.77717"
                           zFract="0.40416579"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.62462"
                           xFract="0.50046365"
                           y3="3.53124"
                           yFract="0.48757036"
                           z3="3.8064"
                           zFract="0.19781189"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.41097"
                           xFract="0.74711109"
                           y3="5.26388"
                           yFract="0.72680187"
                           z3="3.77142"
                           zFract="0.19599404"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.62259"
                           xFract="0.50018336"
                           y3="5.30126"
                           yFract="0.73196306"
                           z3="5.76725"
                           zFract="0.2997138"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.50776"
                           xFract="0.76047522"
                           y3="3.38653"
                           yFract="0.46758975"
                           z3="5.52543"
                           zFract="0.28714684"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.31348"
                           xFract="0.5955769"
                           y3="3.80466"
                           yFract="0.52532239"
                           z3="7.70099"
                           zFract="0.40020685"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.61071"
                           xFract="0.77468987"
                           y3="6.17002"
                           yFract="0.85191571"
                           z3="7.80474"
                           zFract="0.40559856"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a39" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s4;s6;;s8;;s2s3;s11;s11s12;s2s3s11s12s13;s3s6s13s14;s8s14s15;s8s9;s6s7s10s15s16s17;;s10s18;s2s4;s21;s2s4s14s21s22;s21s22s23;s8s16;s24;s10s18;s5s25;s8s9s20;s27;s2s12s14s22s23;s31;s12s14s16s25s31s32;s22s23s26s31s32s33;s6s16s18s23s26s27;s5s25s33s34s35;s8s16s18s28s29s35s36;s19s26s27s35s36;s19s20s37s38;s28s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.62">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.23623"
                           xFract="0.99913097"
                           y3="7.22087"
                           yFract="0.99701016"
                           z3="3.66285"
                           zFract="0.19035185"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.83326"
                           xFract="0.25312446"
                           y3="1.75945"
                           yFract="0.24293326"
                           z3="3.8662"
                           zFract="0.20091959"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.0594"
                           xFract="0.00820156"
                           y3="1.60471"
                           yFract="0.22156778"
                           z3="5.83602"
                           zFract="0.30328766"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.96046"
                           xFract="0.2706874"
                           y3="7.08973"
                           yFract="0.97890321"
                           z3="5.50369"
                           zFract="0.28601705"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.62048"
                           xFract="0.08567179"
                           y3="7.10136"
                           yFract="0.980509"
                           z3="7.75014"
                           zFract="0.40276109"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.98063"
                           xFract="0.27347234"
                           y3="2.1591"
                           yFract="0.2981143"
                           z3="7.85002"
                           zFract="0.40795168"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.07128"
                           xFract="0.00984187"
                           y3="3.65601"
                           yFract="0.50479777"
                           z3="3.58632"
                           zFract="0.18637472"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.94676"
                           xFract="0.2687958"
                           y3="5.36005"
                           yFract="0.74008039"
                           z3="3.72891"
                           zFract="0.19378487"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.04293"
                           xFract="0.00592749"
                           y3="5.4224"
                           yFract="0.74868927"
                           z3="5.87604"
                           zFract="0.30536742"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.81291"
                           xFract="0.25031467"
                           y3="3.4551"
                           yFract="0.47705745"
                           z3="5.55942"
                           zFract="0.28891324"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.9349"
                           xFract="0.9575253"
                           y3="3.62498"
                           yFract="0.50051336"
                           z3="7.56286"
                           zFract="0.39302848"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.86507"
                           xFract="0.25751658"
                           y3="4.67328"
                           yFract="0.64525571"
                           z3="7.90131"
                           zFract="0.41061713"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.66341"
                           xFract="0.50581952"
                           y3="7.17911"
                           yFract="0.99124421"
                           z3="3.75255"
                           zFract="0.1950134"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.53055"
                           xFract="0.76362191"
                           y3="1.83849"
                           yFract="0.25384659"
                           z3="3.75462"
                           zFract="0.19512097"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.72894"
                           xFract="0.51486747"
                           y3="1.79607"
                           yFract="0.24798951"
                           z3="5.8533"
                           zFract="0.30418567"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41864"
                           xFract="0.74817011"
                           y3="0.0049"
                           yFract="0.00067656"
                           z3="5.64051"
                           zFract="0.29312735"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.27801"
                           xFract="0.45260603"
                           y3="6.96937"
                           yFract="0.9622847"
                           z3="7.7157"
                           zFract="0.40097131"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.36038"
                           xFract="0.74012596"
                           y3="1.21022"
                           yFract="0.1670992"
                           z3="7.7636"
                           zFract="0.40346059"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.63609"
                           xFract="0.50204735"
                           y3="3.52935"
                           yFract="0.4873094"
                           z3="3.82236"
                           zFract="0.1986413"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.41927"
                           xFract="0.7482571"
                           y3="5.26982"
                           yFract="0.72762203"
                           z3="3.76375"
                           zFract="0.19559544"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.61996"
                           xFract="0.49982023"
                           y3="5.3042"
                           yFract="0.73236899"
                           z3="5.77621"
                           zFract="0.30017944"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.50892"
                           xFract="0.76063538"
                           y3="3.38633"
                           yFract="0.46756214"
                           z3="5.53422"
                           zFract="0.28760364"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.30255"
                           xFract="0.59406776"
                           y3="3.80162"
                           yFract="0.52490264"
                           z3="7.70851"
                           zFract="0.40059766"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.62071"
                           xFract="0.77607061"
                           y3="6.17679"
                           yFract="0.85285047"
                           z3="7.80248"
                           zFract="0.40548111"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
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                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
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                     <bond atomRefs2="a10 a27" order="S"/>
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                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
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                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
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                     <bond atomRefs2="a14 a23" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
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                     <bond atomRefs2="a16 a25" order="S"/>
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                     <bond atomRefs2="a18 a20" order="S"/>
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                     <bond atomRefs2="a22 a23" order="S"/>
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                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
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                     <bond atomRefs2="a24 a26" order="S"/>
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                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;;s6;;s8;;s2s3;s11;s11s12;s2s3s11s12s13;s3s6s13s14;s8s14s15;s8s9;s6s7s10s15s16s17;;s10s18;s2s4;s21;s2s4s14s21s22;s21s22s23;s8s16;s24;s10s18;s26s27;s8s9;s27s28;s2s12s14s22s23;s31;s12s14s16s25s31s32;s22s23s26s31s32s33;s6s16s18s23s26s27;s5s25s33s34s35;s8s16s18s29s35;s19s26s27s35s36;s19s20s37s38;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.63">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.2377"
                           xFract="0.99933393"
                           y3="7.23426"
                           yFract="0.99885896"
                           z3="3.66108"
                           zFract="0.19025986"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.83249"
                           xFract="0.25301815"
                           y3="1.78076"
                           yFract="0.24587561"
                           z3="3.87008"
                           zFract="0.20112123"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.05965"
                           xFract="0.00823608"
                           y3="1.58848"
                           yFract="0.21932685"
                           z3="5.83944"
                           zFract="0.30346539"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.95597"
                           xFract="0.27006745"
                           y3="7.09055"
                           yFract="0.97901643"
                           z3="5.51454"
                           zFract="0.28658091"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.61093"
                           xFract="0.08435319"
                           y3="7.10402"
                           yFract="0.98087628"
                           z3="7.75454"
                           zFract="0.40298975"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.97312"
                           xFract="0.27243541"
                           y3="2.15957"
                           yFract="0.2981792"
                           z3="7.85071"
                           zFract="0.40798754"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.07094"
                           xFract="0.00979493"
                           y3="3.64845"
                           yFract="0.50375394"
                           z3="3.59272"
                           zFract="0.18670732"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.94812"
                           xFract="0.26898358"
                           y3="5.35498"
                           yFract="0.73938036"
                           z3="3.72343"
                           zFract="0.19350008"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.04503"
                           xFract="0.00621745"
                           y3="5.42841"
                           yFract="0.74951909"
                           z3="5.89434"
                           zFract="0.30631844"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.83043"
                           xFract="0.25273372"
                           y3="3.43845"
                           yFract="0.47475852"
                           z3="5.54924"
                           zFract="0.28838421"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.94671"
                           xFract="0.95915595"
                           y3="3.62685"
                           yFract="0.50077155"
                           z3="7.56268"
                           zFract="0.39301913"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.87075"
                           xFract="0.25830084"
                           y3="4.66577"
                           yFract="0.64421878"
                           z3="7.90362"
                           zFract="0.41073718"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.65413"
                           xFract="0.5045382"
                           y3="7.18448"
                           yFract="0.99198567"
                           z3="3.76484"
                           zFract="0.19565209"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.51902"
                           xFract="0.76202992"
                           y3="1.84025"
                           yFract="0.2540896"
                           z3="3.76006"
                           zFract="0.19540368"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.72453"
                           xFract="0.51425857"
                           y3="1.78256"
                           yFract="0.24612414"
                           z3="5.84801"
                           zFract="0.30391076"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41442"
                           xFract="0.74758744"
                           y3="0.01493"
                           yFract="0.00206144"
                           z3="5.64125"
                           zFract="0.2931658"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.28616"
                           xFract="0.45373132"
                           y3="6.97542"
                           yFract="0.96312004"
                           z3="7.71991"
                           zFract="0.40119009"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.35893"
                           xFract="0.73992575"
                           y3="1.2011"
                           yFract="0.16583998"
                           z3="7.74964"
                           zFract="0.40273511"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.64756"
                           xFract="0.50363105"
                           y3="3.52734"
                           yFract="0.48703187"
                           z3="3.83792"
                           zFract="0.19944993"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.42769"
                           xFract="0.74941968"
                           y3="5.27652"
                           yFract="0.72854712"
                           z3="3.75627"
                           zFract="0.19520672"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.61779"
                           xFract="0.49952061"
                           y3="5.30692"
                           yFract="0.73274455"
                           z3="5.78511"
                           zFract="0.30064195"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.51059"
                           xFract="0.76086596"
                           y3="3.38727"
                           yFract="0.46769193"
                           z3="5.54365"
                           zFract="0.2880937"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.29144"
                           xFract="0.59253376"
                           y3="3.79839"
                           yFract="0.52445667"
                           z3="7.71562"
                           zFract="0.40096715"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.63067"
                           xFract="0.77744582"
                           y3="6.18126"
                           yFract="0.85346766"
                           z3="7.8000"
                           zFract="0.40535223"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a39" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;;s6;;s8;;s2s3;s11;s11s12;s2s3s11s12s13;s3s6s13s14;s8s14s15;s8s9;s6s7s10s15s16;;s10s18;s2s4;s21;s2s4s14s21s22;s21s22s23;s8s16;s24;s10s18;s26s27;s8s9;s27s28;s2s12s14s22s23;s31;s12s14s16s25s31s32;s22s23s26s31s32s33;s6s16s18s23s26s27;s5s25s33s34s35;s8s16s18s29s35;s19s26s27s35s36;s19s20s37s38;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.64">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.23926"
                           xFract="0.99954933"
                           y3="0.00473"
                           yFract="0.00065309"
                           z3="3.65986"
                           zFract="0.19019646"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.83163"
                           xFract="0.2528994"
                           y3="1.80151"
                           yFract="0.24874063"
                           z3="3.87299"
                           zFract="0.20127245"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.06019"
                           xFract="0.00831064"
                           y3="1.57246"
                           yFract="0.21711492"
                           z3="5.84297"
                           zFract="0.30364884"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.95088"
                           xFract="0.26936466"
                           y3="7.0919"
                           yFract="0.97920283"
                           z3="5.52614"
                           zFract="0.28718374"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.60198"
                           xFract="0.08311743"
                           y3="7.10696"
                           yFract="0.98128222"
                           z3="7.75835"
                           zFract="0.40318775"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.96569"
                           xFract="0.27140953"
                           y3="2.15977"
                           yFract="0.29820681"
                           z3="7.85038"
                           zFract="0.40797039"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.07057"
                           xFract="0.00974384"
                           y3="3.64069"
                           yFract="0.50268249"
                           z3="3.59998"
                           zFract="0.1870846"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.94885"
                           xFract="0.26908437"
                           y3="5.34997"
                           yFract="0.73868861"
                           z3="3.71803"
                           zFract="0.19321945"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.04713"
                           xFract="0.0065074"
                           y3="5.43437"
                           yFract="0.75034201"
                           z3="5.91208"
                           zFract="0.30724036"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.84748"
                           xFract="0.25508787"
                           y3="3.42266"
                           yFract="0.47257834"
                           z3="5.54023"
                           zFract="0.28791597"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.95824"
                           xFract="0.96074794"
                           y3="3.62824"
                           yFract="0.50096348"
                           z3="7.56231"
                           zFract="0.3929999"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.87685"
                           xFract="0.25914308"
                           y3="4.65903"
                           yFract="0.64328817"
                           z3="7.90495"
                           zFract="0.4108063"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64535"
                           xFract="0.50332591"
                           y3="7.19015"
                           yFract="0.99276854"
                           z3="3.77683"
                           zFract="0.19627519"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.50728"
                           xFract="0.76040894"
                           y3="1.84119"
                           yFract="0.25421939"
                           z3="3.76489"
                           zFract="0.19565469"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.71935"
                           xFract="0.51354334"
                           y3="1.76883"
                           yFract="0.24422839"
                           z3="5.84278"
                           zFract="0.30363896"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41023"
                           xFract="0.74700892"
                           y3="0.02426"
                           yFract="0.00334966"
                           z3="5.6411"
                           zFract="0.29315801"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.29381"
                           xFract="0.45478759"
                           y3="6.98158"
                           yFract="0.96397057"
                           z3="7.72357"
                           zFract="0.4013803"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.35765"
                           xFract="0.73974902"
                           y3="1.19402"
                           yFract="0.16486242"
                           z3="7.73538"
                           zFract="0.40199404"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.65904"
                           xFract="0.50521614"
                           y3="3.52529"
                           yFract="0.48674882"
                           z3="3.85301"
                           zFract="0.20023413"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.43621"
                           xFract="0.75059606"
                           y3="5.28399"
                           yFract="0.72957853"
                           z3="3.74899"
                           zFract="0.19482839"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.61607"
                           xFract="0.49928312"
                           y3="5.30942"
                           yFract="0.73308974"
                           z3="5.79395"
                           zFract="0.30110135"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.51276"
                           xFract="0.76116558"
                           y3="3.38931"
                           yFract="0.4679736"
                           z3="5.55374"
                           zFract="0.28861806"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.28018"
                           xFract="0.59097906"
                           y3="3.79496"
                           yFract="0.52398308"
                           z3="7.7223"
                           zFract="0.4013143"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.64054"
                           xFract="0.7788086"
                           y3="6.18329"
                           yFract="0.85374795"
                           z3="7.79732"
                           zFract="0.40521295"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a39" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;;s6;;s8;;s2s3;s11;s11s12;s2s3s11s12s13;s3s6s13s14;s8s14s15;s8s9;s6s7s10s15s16;;s10s18;s2s4;s21;s2s4s14s21s22;s5s21s22s23;s8s16;s5s24;s18;s26s27;s8;s27s28;s2s12s14s22s23;s31;s12s14s16s25s31s32;s22s23s26s31s32s33;s6s16s18s23s26s27;s25s33s34s35;s8s16s18s29s35;s19s26s27s35s36;s19s20s37s38;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.65">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.24094"
                           xFract="0.99978129"
                           y3="0.01733"
                           yFract="0.00239281"
                           z3="3.65919"
                           zFract="0.19016164"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.83069"
                           xFract="0.25276961"
                           y3="1.82148"
                           yFract="0.25149796"
                           z3="3.87476"
                           zFract="0.20136444"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.06105"
                           xFract="0.00842938"
                           y3="1.55672"
                           yFract="0.21494164"
                           z3="5.84663"
                           zFract="0.30383904"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.94519"
                           xFract="0.26857902"
                           y3="7.09374"
                           yFract="0.97945689"
                           z3="5.53844"
                           zFract="0.28782295"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.59371"
                           xFract="0.08197557"
                           y3="7.11021"
                           yFract="0.98173095"
                           z3="7.76164"
                           zFract="0.40335873"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.95834"
                           xFract="0.27039469"
                           y3="2.15969"
                           yFract="0.29819577"
                           z3="7.84905"
                           zFract="0.40790127"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.07011"
                           xFract="0.00968033"
                           y3="3.63277"
                           yFract="0.50158895"
                           z3="3.60806"
                           zFract="0.18750451"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.94897"
                           xFract="0.26910094"
                           y3="5.34504"
                           yFract="0.73800791"
                           z3="3.71275"
                           zFract="0.19294506"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.04925"
                           xFract="0.00680012"
                           y3="5.44026"
                           yFract="0.75115526"
                           z3="5.92924"
                           zFract="0.30813213"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.8640"
                           xFract="0.25736884"
                           y3="3.4079"
                           yFract="0.47054038"
                           z3="5.5326"
                           zFract="0.28751945"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.96944"
                           xFract="0.96229436"
                           y3="3.62911"
                           yFract="0.5010836"
                           z3="7.56176"
                           zFract="0.39297132"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.88339"
                           xFract="0.26004608"
                           y3="4.65308"
                           yFract="0.64246663"
                           z3="7.9053"
                           zFract="0.41082448"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63705"
                           xFract="0.5021799"
                           y3="7.19608"
                           yFract="0.99358732"
                           z3="3.78846"
                           zFract="0.19687958"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.49537"
                           xFract="0.75876449"
                           y3="1.84133"
                           yFract="0.25423872"
                           z3="3.76911"
                           zFract="0.19587399"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.71343"
                           xFract="0.51272595"
                           y3="1.75491"
                           yFract="0.24230641"
                           z3="5.83764"
                           zFract="0.30337184"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4061"
                           xFract="0.74643867"
                           y3="0.03277"
                           yFract="0.00452467"
                           z3="5.63998"
                           zFract="0.2930998"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.30094"
                           xFract="0.45577205"
                           y3="6.98784"
                           yFract="0.96483491"
                           z3="7.72669"
                           zFract="0.40154244"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.35656"
                           xFract="0.73959852"
                           y3="1.1891"
                           yFract="0.16418309"
                           z3="7.72091"
                           zFract="0.40124206"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.67056"
                           xFract="0.50680674"
                           y3="3.52327"
                           yFract="0.48646991"
                           z3="3.86754"
                           zFract="0.20098923"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.44482"
                           xFract="0.75178487"
                           y3="5.29221"
                           yFract="0.73071349"
                           z3="3.74196"
                           zFract="0.19446305"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.6148"
                           xFract="0.49910777"
                           y3="5.3117"
                           yFract="0.73340454"
                           z3="5.80271"
                           zFract="0.30155659"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.51543"
                           xFract="0.76153424"
                           y3="3.39241"
                           yFract="0.46840162"
                           z3="5.56453"
                           zFract="0.2891788"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.2688"
                           xFract="0.58940778"
                           y3="3.79131"
                           yFract="0.52347911"
                           z3="7.72855"
                           zFract="0.4016391"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.65025"
                           xFract="0.7801493"
                           y3="6.18276"
                           yFract="0.85367477"
                           z3="7.79445"
                           zFract="0.40506381"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;;s6;;s8;;s2s3;s11;s11s12;s2s3s11s12s13;s3s6s13s14;s8s14s15;s8s9;s6s7s10s15s16;;s10s18;s2s4;s21;s2s4s14s21s22;s5s21s22s23;s8s16;s5s24;s18;s26s27;s8;s27s28;s2s12s14s22s23;s31;s12s14s16s25s31s32;s22s23s26s31s32s33;s6s16s18s23s26s27;s25s33s34s35;s8s16s18s29s35;s19s26s27s35s36;s20s37s38;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.66">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00023"
                           xFract="0.00003176"
                           y3="0.02954"
                           yFract="0.00407869"
                           z3="3.65907"
                           zFract="0.19015541"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.82967"
                           xFract="0.25262878"
                           y3="1.84045"
                           yFract="0.25411721"
                           z3="3.87525"
                           zFract="0.2013899"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.06223"
                           xFract="0.00859231"
                           y3="1.54134"
                           yFract="0.21281807"
                           z3="5.85042"
                           zFract="0.304036"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.93892"
                           xFract="0.2677133"
                           y3="7.09604"
                           yFract="0.97977445"
                           z3="5.5514"
                           zFract="0.28849646"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.58621"
                           xFract="0.08094001"
                           y3="7.11384"
                           yFract="0.98223216"
                           z3="7.76444"
                           zFract="0.40350424"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.95106"
                           xFract="0.26938951"
                           y3="2.15929"
                           yFract="0.29814054"
                           z3="7.8467"
                           zFract="0.40777915"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.06953"
                           xFract="0.00960024"
                           y3="3.62472"
                           yFract="0.50047746"
                           z3="3.61695"
                           zFract="0.18796651"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.94848"
                           xFract="0.26903328"
                           y3="5.34021"
                           yFract="0.73734102"
                           z3="3.70766"
                           zFract="0.19268054"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.0514"
                           xFract="0.00709697"
                           y3="5.44608"
                           yFract="0.75195885"
                           z3="5.9458"
                           zFract="0.30899273"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.87992"
                           xFract="0.25956697"
                           y3="3.39435"
                           yFract="0.46866949"
                           z3="5.52656"
                           zFract="0.28720557"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.98029"
                           xFract="0.96379246"
                           y3="3.62941"
                           yFract="0.50112502"
                           z3="7.56106"
                           zFract="0.39293494"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.89039"
                           xFract="0.2610126"
                           y3="4.64798"
                           yFract="0.64176246"
                           z3="7.90468"
                           zFract="0.41079226"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62922"
                           xFract="0.50109879"
                           y3="7.20226"
                           yFract="0.99444061"
                           z3="3.79972"
                           zFract="0.19746474"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.48333"
                           xFract="0.75710208"
                           y3="1.84067"
                           yFract="0.25414759"
                           z3="3.77272"
                           zFract="0.1960616"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.70681"
                           xFract="0.5118119"
                           y3="1.74085"
                           yFract="0.2403651"
                           z3="5.83259"
                           zFract="0.3031094"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.40205"
                           xFract="0.74587948"
                           y3="0.04032"
                           yFract="0.00556712"
                           z3="5.6378"
                           zFract="0.29298651"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.30754"
                           xFract="0.45668333"
                           y3="6.99419"
                           yFract="0.96571168"
                           z3="7.72929"
                           zFract="0.40167756"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.35567"
                           xFract="0.73947563"
                           y3="1.18643"
                           yFract="0.16381444"
                           z3="7.70629"
                           zFract="0.40048229"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.68216"
                           xFract="0.50840839"
                           y3="3.52138"
                           yFract="0.48620895"
                           z3="3.88148"
                           zFract="0.20171366"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.45351"
                           xFract="0.75298473"
                           y3="5.30117"
                           yFract="0.73195063"
                           z3="3.7352"
                           zFract="0.19411175"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.61399"
                           xFract="0.49899593"
                           y3="5.31378"
                           yFract="0.73369174"
                           z3="5.81139"
                           zFract="0.30200768"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.51858"
                           xFract="0.76196917"
                           y3="3.39653"
                           yFract="0.46897049"
                           z3="5.57602"
                           zFract="0.28977592"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.25732"
                           xFract="0.5878227"
                           y3="3.78741"
                           yFract="0.52294062"
                           z3="7.73435"
                           zFract="0.40194051"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.6597"
                           xFract="0.78145409"
                           y3="6.17962"
                           yFract="0.85324122"
                           z3="7.79141"
                           zFract="0.40490582"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s5;s5s6;;s8;;s2s3;s11;s11s12;s2s3s11s12s13;s3s6s13s14;s8s14s15;s8s9;s6s7s10s15s16;;s10s18;s2s4;s21;s2s4s14s21s22;s21s22s23;s8s16;;s18;s26s27;s8;s27s28;s2s12s14s22s23;s31;s12s14s16s25s31s32;s22s23s26s31s32s33;s6s16s18s23s26s27;s25s33s34s35;s8s16s18s29s35;s19s26s27s35s36;s20s37s38;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.67">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00219"
                           xFract="0.00030238"
                           y3="0.04135"
                           yFract="0.00570934"
                           z3="3.6595"
                           zFract="0.19017775"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.82858"
                           xFract="0.25247828"
                           y3="1.85822"
                           yFract="0.25657078"
                           z3="3.87426"
                           zFract="0.20133845"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.06375"
                           xFract="0.00880218"
                           y3="1.5264"
                           yFract="0.21075526"
                           z3="5.85433"
                           zFract="0.30423919"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.93207"
                           xFract="0.2667675"
                           y3="7.09876"
                           yFract="0.98015001"
                           z3="5.5650"
                           zFract="0.28920323"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.57954"
                           xFract="0.08001907"
                           y3="7.11788"
                           yFract="0.98278998"
                           z3="7.76683"
                           zFract="0.40362844"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.94385"
                           xFract="0.268394"
                           y3="2.15855"
                           yFract="0.29803836"
                           z3="7.84335"
                           zFract="0.40760505"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.06878"
                           xFract="0.00949669"
                           y3="3.61658"
                           yFract="0.49935354"
                           z3="3.62665"
                           zFract="0.1884706"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.9474"
                           xFract="0.26888416"
                           y3="5.33551"
                           yFract="0.73669207"
                           z3="3.70279"
                           zFract="0.19242746"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.05358"
                           xFract="0.00739797"
                           y3="5.4518"
                           yFract="0.75274863"
                           z3="5.96172"
                           zFract="0.30982006"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.8952"
                           xFract="0.26167673"
                           y3="3.38217"
                           yFract="0.46698775"
                           z3="5.52232"
                           zFract="0.28698522"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.99079"
                           xFract="0.96524223"
                           y3="3.62913"
                           yFract="0.50108636"
                           z3="7.56024"
                           zFract="0.39289233"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.89784"
                           xFract="0.26204124"
                           y3="4.64374"
                           yFract="0.64117703"
                           z3="7.90308"
                           zFract="0.41070911"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62181"
                           xFract="0.50007566"
                           y3="7.20865"
                           yFract="0.9953229"
                           z3="3.81059"
                           zFract="0.19802963"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.4712"
                           xFract="0.75542725"
                           y3="1.8392"
                           yFract="0.25394462"
                           z3="3.77573"
                           zFract="0.19621802"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.69949"
                           xFract="0.51080121"
                           y3="1.72668"
                           yFract="0.2384086"
                           z3="5.82765"
                           zFract="0.30285268"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.39809"
                           xFract="0.7453327"
                           y3="0.04678"
                           yFract="0.00645907"
                           z3="5.6345"
                           zFract="0.29281502"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.31361"
                           xFract="0.45752144"
                           y3="7.00062"
                           yFract="0.96659949"
                           z3="7.73137"
                           zFract="0.40178565"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.35502"
                           xFract="0.73938588"
                           y3="1.18608"
                           yFract="0.16376611"
                           z3="7.6916"
                           zFract="0.39971887"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.69388"
                           xFract="0.51002662"
                           y3="3.51972"
                           yFract="0.48597975"
                           z3="3.89477"
                           zFract="0.20240432"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.46225"
                           xFract="0.75419149"
                           y3="5.31089"
                           yFract="0.7332927"
                           z3="3.72873"
                           zFract="0.19377552"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.61362"
                           xFract="0.49894484"
                           y3="5.31567"
                           yFract="0.73395269"
                           z3="5.8200"
                           zFract="0.30245512"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.52219"
                           xFract="0.76246761"
                           y3="3.4016"
                           yFract="0.46967052"
                           z3="5.58823"
                           zFract="0.29041045"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.24578"
                           xFract="0.58622933"
                           y3="3.78325"
                           yFract="0.52236624"
                           z3="7.73971"
                           zFract="0.40221906"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.66883"
                           xFract="0.7827147"
                           y3="6.17382"
                           yFract="0.85244039"
                           z3="7.78819"
                           zFract="0.40473848"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
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                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
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                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
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                     <bond atomRefs2="a19 a38" order="S"/>
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                     <bond atomRefs2="a21 a22" order="S"/>
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                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
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                     <bond atomRefs2="a26 a28" order="S"/>
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                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
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                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
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                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
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                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s5;s5s6;;s8;;s2s3;s11;s11s12;s2s3s11s12s13;s3s6s13s14;s8s14s15;s8s9;s6s7s10s15s16;;s10;s2s4;s21;s2s4s14s21s22;s21s22s23;s8s16;;s18;s26s27;s8;s27s28;s2s12s14s22s23;s31;s12s14s16s25s31s32;s22s23s26s31s32s33;s6s16s18s26s27;s25s33s34s35;s8s18s29s35;s19s26s27s35s36;s20s37s38;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.68">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00433"
                           xFract="0.00059786"
                           y3="0.05278"
                           yFract="0.00728751"
                           z3="3.66047"
                           zFract="0.19022816"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.8274"
                           xFract="0.25231535"
                           y3="1.87459"
                           yFract="0.25883104"
                           z3="3.87164"
                           zFract="0.2012023"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.06561"
                           xFract="0.009059"
                           y3="1.51197"
                           yFract="0.20876286"
                           z3="5.85838"
                           zFract="0.30444967"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.92469"
                           xFract="0.26574852"
                           y3="7.10185"
                           yFract="0.98057666"
                           z3="5.57918"
                           zFract="0.28994013"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.57376"
                           xFract="0.079221"
                           y3="7.12239"
                           yFract="0.98341269"
                           z3="7.76885"
                           zFract="0.40373342"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.9367"
                           xFract="0.26740678"
                           y3="2.15745"
                           yFract="0.29788648"
                           z3="7.83899"
                           zFract="0.40737847"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.06779"
                           xFract="0.00936"
                           y3="3.60837"
                           yFract="0.49821996"
                           z3="3.63715"
                           zFract="0.18901626"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.94574"
                           xFract="0.26865496"
                           y3="5.33094"
                           yFract="0.73606107"
                           z3="3.69821"
                           zFract="0.19218944"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.05581"
                           xFract="0.00770588"
                           y3="5.45742"
                           yFract="0.7535246"
                           z3="5.97696"
                           zFract="0.31061206"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.90979"
                           xFract="0.26369122"
                           y3="3.37155"
                           yFract="0.46552141"
                           z3="5.52008"
                           zFract="0.28686881"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.00092"
                           xFract="0.96664091"
                           y3="3.62822"
                           yFract="0.50096071"
                           z3="7.55932"
                           zFract="0.39284451"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.90576"
                           xFract="0.26313479"
                           y3="4.64042"
                           yFract="0.64071862"
                           z3="7.90051"
                           zFract="0.41057556"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61477"
                           xFract="0.49910363"
                           y3="7.21522"
                           yFract="0.99623004"
                           z3="3.82105"
                           zFract="0.19857322"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.45901"
                           xFract="0.75374414"
                           y3="1.83696"
                           yFract="0.25363533"
                           z3="3.77815"
                           zFract="0.19634379"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.69151"
                           xFract="0.50969938"
                           y3="1.71244"
                           yFract="0.23644243"
                           z3="5.82284"
                           zFract="0.30260271"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.39425"
                           xFract="0.7448025"
                           y3="0.05202"
                           yFract="0.00718258"
                           z3="5.63001"
                           zFract="0.29258168"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.31915"
                           xFract="0.45828637"
                           y3="7.00713"
                           yFract="0.96749835"
                           z3="7.73295"
                           zFract="0.40186776"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.35465"
                           xFract="0.7393348"
                           y3="1.18807"
                           yFract="0.16404088"
                           z3="7.67687"
                           zFract="0.39895338"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.70575"
                           xFract="0.51166555"
                           y3="3.51836"
                           yFract="0.48579197"
                           z3="3.90739"
                           zFract="0.20306016"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.47107"
                           xFract="0.7554093"
                           y3="5.32136"
                           yFract="0.73473833"
                           z3="3.72256"
                           zFract="0.19345487"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.61368"
                           xFract="0.49895313"
                           y3="5.31739"
                           yFract="0.73419018"
                           z3="5.82853"
                           zFract="0.30289841"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.52625"
                           xFract="0.76302819"
                           y3="3.40758"
                           yFract="0.4704962"
                           z3="5.60114"
                           zFract="0.29108136"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.23418"
                           xFract="0.58462768"
                           y3="3.77879"
                           yFract="0.52175043"
                           z3="7.74462"
                           zFract="0.40247423"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.67753"
                           xFract="0.78391594"
                           y3="6.16538"
                           yFract="0.85127505"
                           z3="7.78479"
                           zFract="0.40456179"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s5;s5s6;;s8;;s2s3;s11;s11s12;s2s3s11s12s13;s3s6s13s14;s8s14s15;s8s9;s6s7s10s15s16;;s10;s2s4;s21;s2s4s14s21s22;s21s22s23;s8s16;;s18;s26s27;s8;s27s28;s2s12s14s22s23;s31;s12s14s16s25s31s32;s22s23s26s31s32s33;s6s16s18s26s27;s25s33s34s35;s8s18s29s35;s19s26s27s35s36;s20s37s38;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.69">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00665"
                           xFract="0.00091819"
                           y3="0.06384"
                           yFract="0.00881461"
                           z3="3.66199"
                           zFract="0.19030716"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.82617"
                           xFract="0.25214552"
                           y3="1.8894"
                           yFract="0.2608759"
                           z3="3.86721"
                           zFract="0.20097208"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.06779"
                           xFract="0.00936"
                           y3="1.49814"
                           yFract="0.2068533"
                           z3="5.86255"
                           zFract="0.30466637"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.91679"
                           xFract="0.26465774"
                           y3="7.10527"
                           yFract="0.98104887"
                           z3="5.59393"
                           zFract="0.29070667"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.56892"
                           xFract="0.07855273"
                           y3="7.12741"
                           yFract="0.98410582"
                           z3="7.77057"
                           zFract="0.4038228"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.92962"
                           xFract="0.26642922"
                           y3="2.15596"
                           yFract="0.29768075"
                           z3="7.8336"
                           zFract="0.40709836"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.06652"
                           xFract="0.00918464"
                           y3="3.60013"
                           yFract="0.49708223"
                           z3="3.64845"
                           zFract="0.18960351"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.94351"
                           xFract="0.26834706"
                           y3="5.32652"
                           yFract="0.73545079"
                           z3="3.69394"
                           zFract="0.19196754"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.05812"
                           xFract="0.00802483"
                           y3="5.46292"
                           yFract="0.754284"
                           z3="5.9915"
                           zFract="0.31136768"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.92365"
                           xFract="0.26560492"
                           y3="3.36263"
                           yFract="0.4642898"
                           z3="5.52004"
                           zFract="0.28686673"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.01069"
                           xFract="0.96798989"
                           y3="3.62664"
                           yFract="0.50074256"
                           z3="7.55833"
                           zFract="0.39279307"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.91415"
                           xFract="0.26429322"
                           y3="4.63804"
                           yFract="0.64039001"
                           z3="7.89696"
                           zFract="0.41039107"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.60805"
                           xFract="0.49817577"
                           y3="7.22194"
                           yFract="0.9971579"
                           z3="3.83107"
                           zFract="0.19909394"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.4468"
                           xFract="0.75205826"
                           y3="1.83394"
                           yFract="0.25321835"
                           z3="3.7800"
                           zFract="0.19643993"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.68287"
                           xFract="0.50850643"
                           y3="1.69816"
                           yFract="0.23447075"
                           z3="5.81817"
                           zFract="0.30236002"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.39056"
                           xFract="0.74429301"
                           y3="0.05592"
                           yFract="0.00772107"
                           z3="5.6243"
                           zFract="0.29228494"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.32417"
                           xFract="0.45897949"
                           y3="7.01371"
                           yFract="0.96840687"
                           z3="7.73403"
                           zFract="0.40192388"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.35458"
                           xFract="0.73932513"
                           y3="1.19237"
                           yFract="0.16463459"
                           z3="7.66215"
                           zFract="0.39818841"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.71783"
                           xFract="0.51333347"
                           y3="3.51742"
                           yFract="0.48566218"
                           z3="3.91931"
                           zFract="0.20367962"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.47995"
                           xFract="0.75663539"
                           y3="5.33258"
                           yFract="0.73628752"
                           z3="3.71671"
                           zFract="0.19315086"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.61418"
                           xFract="0.49902216"
                           y3="5.31897"
                           yFract="0.73440834"
                           z3="5.83701"
                           zFract="0.3033391"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.53072"
                           xFract="0.76364538"
                           y3="3.4144"
                           yFract="0.47143786"
                           z3="5.61475"
                           zFract="0.29178864"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.22256"
                           xFract="0.58302327"
                           y3="3.77399"
                           yFract="0.52108768"
                           z3="7.74909"
                           zFract="0.40270653"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.68571"
                           xFract="0.78504538"
                           y3="6.15434"
                           yFract="0.84975072"
                           z3="7.7812"
                           zFract="0.40437523"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s5;s5s6;;s8;;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s13s14;s8s14s15;s8s9;s6s7s10s15s16;;s10;s2s4;s21;s2s4s14s21s22;s21s22s23;s8s16;s23;s18;s26s27;s8;s27s28;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s16s18s26s27;s25s33s34s35;s8s18s29s35;s19s26s27s35;s20s37s38;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.70">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00917"
                           xFract="0.00126613"
                           y3="0.07452"
                           yFract="0.01028923"
                           z3="3.66403"
                           zFract="0.19041317"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.82489"
                           xFract="0.25196879"
                           y3="1.90251"
                           yFract="0.26268605"
                           z3="3.86082"
                           zFract="0.20064"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.07029"
                           xFract="0.00970518"
                           y3="1.48499"
                           yFract="0.20503764"
                           z3="5.86684"
                           zFract="0.30488932"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.90842"
                           xFract="0.26350206"
                           y3="7.10897"
                           yFract="0.98155974"
                           z3="5.6092"
                           zFract="0.29150022"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.56504"
                           xFract="0.078017"
                           y3="7.1330"
                           yFract="0.98487765"
                           z3="7.77207"
                           zFract="0.40390076"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.92259"
                           xFract="0.26545856"
                           y3="2.15407"
                           yFract="0.29741979"
                           z3="7.82718"
                           zFract="0.40676473"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.0649"
                           xFract="0.00896096"
                           y3="3.59189"
                           yFract="0.49594451"
                           z3="3.66053"
                           zFract="0.19023128"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.94071"
                           xFract="0.26796045"
                           y3="5.32226"
                           yFract="0.7348626"
                           z3="3.69005"
                           zFract="0.19176538"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.06052"
                           xFract="0.0083562"
                           y3="5.46827"
                           yFract="0.7550227"
                           z3="6.00529"
                           zFract="0.31208432"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.93674"
                           xFract="0.2674123"
                           y3="3.35554"
                           yFract="0.46331086"
                           z3="5.52236"
                           zFract="0.2869873"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.02011"
                           xFract="0.96929054"
                           y3="3.62437"
                           yFract="0.50042913"
                           z3="7.5573"
                           zFract="0.39273954"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.92298"
                           xFract="0.26551241"
                           y3="4.63666"
                           yFract="0.64019947"
                           z3="7.8924"
                           zFract="0.41015409"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.60157"
                           xFract="0.49728106"
                           y3="7.22876"
                           yFract="0.99809956"
                           z3="3.84063"
                           zFract="0.19959076"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.43461"
                           xFract="0.75037515"
                           y3="1.83016"
                           yFract="0.25269644"
                           z3="3.7813"
                           zFract="0.19650749"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.6736"
                           xFract="0.50722649"
                           y3="1.68388"
                           yFract="0.23249906"
                           z3="5.81365"
                           zFract="0.30212513"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.38706"
                           xFract="0.74380975"
                           y3="0.05833"
                           yFract="0.00805382"
                           z3="5.61732"
                           zFract="0.2919222"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.3287"
                           xFract="0.45960497"
                           y3="7.02037"
                           yFract="0.96932644"
                           z3="7.73463"
                           zFract="0.40195507"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.35484"
                           xFract="0.73936103"
                           y3="1.19894"
                           yFract="0.16554174"
                           z3="7.64747"
                           zFract="0.39742551"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.7301"
                           xFract="0.51502763"
                           y3="3.51698"
                           yFract="0.48560143"
                           z3="3.93051"
                           zFract="0.20426167"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.48892"
                           xFract="0.75787391"
                           y3="5.34454"
                           yFract="0.73793887"
                           z3="3.71118"
                           zFract="0.19286347"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.61509"
                           xFract="0.49914781"
                           y3="5.32042"
                           yFract="0.73460854"
                           z3="5.84541"
                           zFract="0.30377564"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.5356"
                           xFract="0.76431918"
                           y3="3.4220"
                           yFract="0.47248722"
                           z3="5.62904"
                           zFract="0.29253127"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.21093"
                           xFract="0.58141747"
                           y3="3.76879"
                           yFract="0.52036969"
                           z3="7.75311"
                           zFract="0.40291544"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.69327"
                           xFract="0.78608921"
                           y3="6.14075"
                           yFract="0.8478743"
                           z3="7.77741"
                           zFract="0.40417827"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s5;s5;;s8;;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s13s14;s8s14s15;s8s9;s6s7s10s15s16;;s10;s2s4;s21;s2s4s14s21s22;s21s22s23;s8s16;s23s24;s18;s26s27;s8;s27s28;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s16s18s26s27;s25s33s34s35;s8s18s29s35;s19s26s27s35;s20s37s38;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.71">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01193"
                           xFract="0.00164722"
                           y3="0.08483"
                           yFract="0.01171277"
                           z3="3.66662"
                           zFract="0.19054777"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.82359"
                           xFract="0.25178929"
                           y3="1.91382"
                           yFract="0.26424766"
                           z3="3.85238"
                           zFract="0.20020139"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.07308"
                           xFract="0.0100904"
                           y3="1.4726"
                           yFract="0.20332691"
                           z3="5.87124"
                           zFract="0.30511798"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.89964"
                           xFract="0.26228978"
                           y3="7.11287"
                           yFract="0.98209823"
                           z3="5.62494"
                           zFract="0.2923182"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.56213"
                           xFract="0.07761521"
                           y3="7.13919"
                           yFract="0.98573232"
                           z3="7.77342"
                           zFract="0.40397091"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.91561"
                           xFract="0.26449481"
                           y3="2.15175"
                           yFract="0.29709946"
                           z3="7.8197"
                           zFract="0.406376"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.06287"
                           xFract="0.00868068"
                           y3="3.58369"
                           yFract="0.49481231"
                           z3="3.67341"
                           zFract="0.19090063"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.93738"
                           xFract="0.26750067"
                           y3="5.31819"
                           yFract="0.73430064"
                           z3="3.68657"
                           zFract="0.19158453"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.06303"
                           xFract="0.00870277"
                           y3="5.47346"
                           yFract="0.7557393"
                           z3="6.01828"
                           zFract="0.31275939"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.94904"
                           xFract="0.2691106"
                           y3="3.35039"
                           yFract="0.46259978"
                           z3="5.52716"
                           zFract="0.28723675"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.0292"
                           xFract="0.97054563"
                           y3="3.62138"
                           yFract="0.50001629"
                           z3="7.55626"
                           zFract="0.39268549"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.93226"
                           xFract="0.26679373"
                           y3="4.6363"
                           yFract="0.64014976"
                           z3="7.88684"
                           zFract="0.40986515"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.59527"
                           xFract="0.4964112"
                           y3="7.23564"
                           yFract="0.9990495"
                           z3="3.84969"
                           zFract="0.20006159"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.4225"
                           xFract="0.74870308"
                           y3="1.82564"
                           yFract="0.25207234"
                           z3="3.78208"
                           zFract="0.19654802"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.66371"
                           xFract="0.50586094"
                           y3="1.66962"
                           yFract="0.23053013"
                           z3="5.80928"
                           zFract="0.30189803"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.38377"
                           xFract="0.74335549"
                           y3="0.05917"
                           yFract="0.0081698"
                           z3="5.60906"
                           zFract="0.29149295"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.33275"
                           xFract="0.46016416"
                           y3="7.02712"
                           yFract="0.97025843"
                           z3="7.73475"
                           zFract="0.4019613"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.35549"
                           xFract="0.73945078"
                           y3="1.20772"
                           yFract="0.16675402"
                           z3="7.63285"
                           zFract="0.39666574"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.7426"
                           xFract="0.51675355"
                           y3="3.51714"
                           yFract="0.48562352"
                           z3="3.94098"
                           zFract="0.20480577"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.49796"
                           xFract="0.7591221"
                           y3="5.35726"
                           yFract="0.73969517"
                           z3="3.70601"
                           zFract="0.1925948"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.61643"
                           xFract="0.49933283"
                           y3="5.32178"
                           yFract="0.73479632"
                           z3="5.85374"
                           zFract="0.30420853"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.54084"
                           xFract="0.76504268"
                           y3="3.43033"
                           yFract="0.47363737"
                           z3="5.64399"
                           zFract="0.2933082"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.19933"
                           xFract="0.57981582"
                           y3="3.76315"
                           yFract="0.51959096"
                           z3="7.75669"
                           zFract="0.40310149"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.70012"
                           xFract="0.78703502"
                           y3="6.12472"
                           yFract="0.84566099"
                           z3="7.77338"
                           zFract="0.40396883"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s5;s5;;s8;;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s13s14;s8s14s15;s8s9;s6s7s10s15;;s10s18;s2s4;s21;s2s4s14s21s22;s21s22s23;s8s16;s23s24;s18s26;s26s27;s8;s27s28;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s16s18s26s27;s25s33s34s35;s8s18s29s35;s19s26s27s35;s20s37s38;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.72">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01493"
                           xFract="0.00206144"
                           y3="0.09475"
                           yFract="0.01308246"
                           z3="3.66973"
                           zFract="0.19070939"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.82231"
                           xFract="0.25161256"
                           y3="1.92329"
                           yFract="0.26555521"
                           z3="3.84183"
                           zFract="0.19965312"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.07612"
                           xFract="0.01051015"
                           y3="1.46107"
                           yFract="0.20173492"
                           z3="5.87574"
                           zFract="0.30535183"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.89053"
                           xFract="0.26103193"
                           y3="7.11693"
                           yFract="0.98265881"
                           z3="5.64113"
                           zFract="0.29315957"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.5602"
                           xFract="0.07734873"
                           y3="7.14601"
                           yFract="0.98667398"
                           z3="7.7747"
                           zFract="0.40403743"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.9087"
                           xFract="0.26354072"
                           y3="2.14897"
                           yFract="0.29671562"
                           z3="7.81117"
                           zFract="0.40593271"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.06034"
                           xFract="0.00833135"
                           y3="3.57555"
                           yFract="0.49368839"
                           z3="3.68709"
                           zFract="0.19161156"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.93349"
                           xFract="0.26696356"
                           y3="5.3143"
                           yFract="0.73376353"
                           z3="3.68356"
                           zFract="0.19142811"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.06567"
                           xFract="0.00906728"
                           y3="5.47845"
                           yFract="0.75642828"
                           z3="6.03042"
                           zFract="0.31339028"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.96052"
                           xFract="0.27069569"
                           y3="3.34723"
                           yFract="0.46216347"
                           z3="5.53451"
                           zFract="0.28761871"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.03799"
                           xFract="0.97175929"
                           y3="3.61763"
                           yFract="0.49949852"
                           z3="7.55526"
                           zFract="0.39263352"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.94193"
                           xFract="0.2681289"
                           y3="4.63702"
                           yFract="0.64024917"
                           z3="7.88024"
                           zFract="0.40952216"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.58905"
                           xFract="0.49555238"
                           y3="7.24252"
                           yFract="0.99999945"
                           z3="3.85821"
                           zFract="0.20050436"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.41051"
                           xFract="0.74704758"
                           y3="1.82037"
                           yFract="0.2513447"
                           z3="3.78235"
                           zFract="0.19656205"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.65323"
                           xFract="0.50441393"
                           y3="1.65542"
                           yFract="0.22856949"
                           z3="5.80509"
                           zFract="0.30168028"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.38075"
                           xFract="0.74293851"
                           y3="0.05831"
                           yFract="0.00805106"
                           z3="5.59954"
                           zFract="0.29099821"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.33636"
                           xFract="0.46066261"
                           y3="7.03397"
                           yFract="0.97120424"
                           z3="7.73439"
                           zFract="0.40194259"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.35655"
                           xFract="0.73959713"
                           y3="1.21863"
                           yFract="0.1682604"
                           z3="7.61827"
                           zFract="0.39590804"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.75531"
                           xFract="0.51850846"
                           y3="3.5180"
                           yFract="0.48574226"
                           z3="3.95069"
                           zFract="0.20531038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.50708"
                           xFract="0.76038133"
                           y3="5.37072"
                           yFract="0.74155364"
                           z3="3.70119"
                           zFract="0.19234431"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.61818"
                           xFract="0.49957446"
                           y3="5.32308"
                           yFract="0.73497582"
                           z3="5.8620"
                           zFract="0.30463779"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.54642"
                           xFract="0.76581313"
                           y3="3.43933"
                           yFract="0.47488003"
                           z3="5.65959"
                           zFract="0.2941189"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.18779"
                           xFract="0.57822245"
                           y3="3.7570"
                           yFract="0.51874181"
                           z3="7.75981"
                           zFract="0.40326363"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.70616"
                           xFract="0.78786898"
                           y3="6.10634"
                           yFract="0.8431232"
                           z3="7.7691"
                           zFract="0.40374641"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s5;s5;;s8;;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s13s14;s8s14s15;s8s9;s6s7s10s15;;s10s18;s2s4;s21;s2s4s14s21s22;s21s22s23;s8s16;s23s24;s18s26;s26s27;s8;s27s28;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s16s18s26s27;s25s33s34s35;s8s18s29s35;s19s26s27s35;s20s37s38;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.73">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01819"
                           xFract="0.00251156"
                           y3="0.10429"
                           yFract="0.01439968"
                           z3="3.67336"
                           zFract="0.19089803"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.82111"
                           xFract="0.25144687"
                           y3="1.93091"
                           yFract="0.26660733"
                           z3="3.82917"
                           zFract="0.1989952"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.07935"
                           xFract="0.01095613"
                           y3="1.45052"
                           yFract="0.20027825"
                           z3="5.88032"
                           zFract="0.30558985"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.88118"
                           xFract="0.25974094"
                           y3="7.12106"
                           yFract="0.98322905"
                           z3="5.65772"
                           zFract="0.29402172"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.55922"
                           xFract="0.07721341"
                           y3="7.15348"
                           yFract="0.98770539"
                           z3="7.77601"
                           zFract="0.40410551"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.90186"
                           xFract="0.2625963"
                           y3="2.14572"
                           yFract="0.29626688"
                           z3="7.80156"
                           zFract="0.4054333"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.05725"
                           xFract="0.0079047"
                           y3="3.5675"
                           yFract="0.4925769"
                           z3="3.70157"
                           zFract="0.19236406"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.92907"
                           xFract="0.26635328"
                           y3="5.31061"
                           yFract="0.73325404"
                           z3="3.68105"
                           zFract="0.19129767"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.06849"
                           xFract="0.00945665"
                           y3="5.4832"
                           yFract="0.75708413"
                           z3="6.04164"
                           zFract="0.31397336"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.97116"
                           xFract="0.27216479"
                           y3="3.34609"
                           yFract="0.46200606"
                           z3="5.54441"
                           zFract="0.2881332"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.04652"
                           xFract="0.97293706"
                           y3="3.61309"
                           yFract="0.49887166"
                           z3="7.55434"
                           zFract="0.39258571"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.95196"
                           xFract="0.26951378"
                           y3="4.63887"
                           yFract="0.64050461"
                           z3="7.87258"
                           zFract="0.40912408"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.58284"
                           xFract="0.49469494"
                           y3="0.00681"
                           yFract="0.00094028"
                           z3="3.86613"
                           zFract="0.20091595"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.3987"
                           xFract="0.74541693"
                           y3="1.81437"
                           yFract="0.25051626"
                           z3="3.78214"
                           zFract="0.19655114"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.64219"
                           xFract="0.5028896"
                           y3="1.64132"
                           yFract="0.22662265"
                           z3="5.80109"
                           zFract="0.30147241"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.37803"
                           xFract="0.74256295"
                           y3="0.05567"
                           yFract="0.00768655"
                           z3="5.58878"
                           zFract="0.29043903"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.33956"
                           xFract="0.46110444"
                           y3="7.04092"
                           yFract="0.97216385"
                           z3="7.73355"
                           zFract="0.40189894"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.35808"
                           xFract="0.73980839"
                           y3="1.23157"
                           yFract="0.17004707"
                           z3="7.60375"
                           zFract="0.39515346"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.76821"
                           xFract="0.52028961"
                           y3="3.51964"
                           yFract="0.4859687"
                           z3="3.95966"
                           zFract="0.20577654"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.51627"
                           xFract="0.76165022"
                           y3="5.38492"
                           yFract="0.74351428"
                           z3="3.69675"
                           zFract="0.19211357"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.62035"
                           xFract="0.49987408"
                           y3="5.32432"
                           yFract="0.73514703"
                           z3="5.87018"
                           zFract="0.30506289"/>
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                           id="a38"
                           x3="5.5523"
                           xFract="0.76662501"
                           y3="3.44896"
                           yFract="0.47620967"
                           z3="5.67577"
                           zFract="0.29495975"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.17636"
                           xFract="0.57664427"
                           y3="3.75028"
                           yFract="0.51781396"
                           z3="7.76248"
                           zFract="0.40340238"/>
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                           id="a40"
                           x3="5.71129"
                           xFract="0.7885773"
                           y3="6.0857"
                           yFract="0.84027336"
                           z3="7.76454"
                           zFract="0.40350944"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
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                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
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                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
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                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s5;s5;;s8;;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s13s14;s8s13s14s15;s8s9;s6s10s15;;s10s18;s2s4;s21;s2s4s14s21s22;s21s22s23;s6;s23s24s25;s18s25s26;s25s26s27;s8;s27s28;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s16s18s26s27;s33s34s35;s8s18s29s35;s19s26s27s35;s20s37s38;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.74">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02174"
                           xFract="0.00300172"
                           y3="0.11342"
                           yFract="0.01566029"
                           z3="3.67752"
                           zFract="0.19111422"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.82003"
                           xFract="0.25129775"
                           y3="1.93672"
                           yFract="0.26740954"
                           z3="3.81446"
                           zFract="0.19823075"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.0827"
                           xFract="0.01141867"
                           y3="1.44108"
                           yFract="0.19897483"
                           z3="5.88497"
                           zFract="0.3058315"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.87168"
                           xFract="0.25842924"
                           y3="7.12518"
                           yFract="0.98379791"
                           z3="5.67463"
                           zFract="0.2949005"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.55914"
                           xFract="0.07720237"
                           y3="7.1616"
                           yFract="0.98882655"
                           z3="7.77743"
                           zFract="0.40417931"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.89511"
                           xFract="0.2616643"
                           y3="2.14197"
                           yFract="0.29574911"
                           z3="7.79089"
                           zFract="0.4048788"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.05353"
                           xFract="0.00739107"
                           y3="3.55957"
                           yFract="0.49148198"
                           z3="3.71688"
                           zFract="0.19315969"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.92412"
                           xFract="0.26566981"
                           y3="5.30714"
                           yFract="0.73277493"
                           z3="3.67909"
                           zFract="0.19119581"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.07151"
                           xFract="0.00987363"
                           y3="5.48768"
                           yFract="0.7577027"
                           z3="6.05187"
                           zFract="0.314505"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.98093"
                           xFract="0.27351376"
                           y3="3.34697"
                           yFract="0.46212757"
                           z3="5.55681"
                           zFract="0.28877761"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.05482"
                           xFract="0.97408307"
                           y3="3.60774"
                           yFract="0.49813297"
                           z3="7.55356"
                           zFract="0.39254518"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.96228"
                           xFract="0.27093869"
                           y3="4.64192"
                           yFract="0.64092573"
                           z3="7.86384"
                           zFract="0.40866988"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.57655"
                           xFract="0.49382646"
                           y3="0.0135"
                           yFract="0.00186399"
                           z3="3.8734"
                           zFract="0.20129376"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.38714"
                           xFract="0.7438208"
                           y3="1.80765"
                           yFract="0.2495884"
                           z3="3.78144"
                           zFract="0.19651476"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.63062"
                           xFract="0.50129209"
                           y3="1.62737"
                           yFract="0.22469653"
                           z3="5.79732"
                           zFract="0.30127649"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.37568"
                           xFract="0.74223848"
                           y3="0.05117"
                           yFract="0.00706522"
                           z3="5.57685"
                           zFract="0.28981905"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.34239"
                           xFract="0.46149519"
                           y3="7.04799"
                           yFract="0.97314003"
                           z3="7.73224"
                           zFract="0.40183086"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.36009"
                           xFract="0.74008591"
                           y3="1.24645"
                           yFract="0.1721016"
                           z3="7.58925"
                           zFract="0.39439992"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.78129"
                           xFract="0.52209561"
                           y3="3.52217"
                           yFract="0.48631803"
                           z3="3.96787"
                           zFract="0.2062032"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.52553"
                           xFract="0.76292878"
                           y3="5.39985"
                           yFract="0.74557571"
                           z3="3.69271"
                           zFract="0.19190362"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.62294"
                           xFract="0.50023169"
                           y3="5.32556"
                           yFract="0.73531824"
                           z3="5.87825"
                           zFract="0.30548227"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.55843"
                           xFract="0.7674714"
                           y3="3.45915"
                           yFract="0.47761664"
                           z3="5.69247"
                           zFract="0.29582762"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.16508"
                           xFract="0.57508681"
                           y3="3.74291"
                           yFract="0.51679635"
                           z3="7.76469"
                           zFract="0.40351723"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.71543"
                           xFract="0.78914892"
                           y3="6.06294"
                           yFract="0.83713081"
                           z3="7.75968"
                           zFract="0.40325687"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s5;s5;;s8;;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s13s14;s13s14s15;s8s9;s6s10s15;;s10s18;s2s4;s21;s2s4s14s21s22;s21s22s23;s6;s23s24s25;s18s25s26;s25s26s27;s8;s27s28;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s16s18s26s27;s33s34s35;s8s18s20s29s35;s19s26s27s35;s20s37s38;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.75">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02559"
                           xFract="0.0035333"
                           y3="0.1221"
                           yFract="0.01685876"
                           z3="3.68219"
                           zFract="0.19135691"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.81916"
                           xFract="0.25117763"
                           y3="1.9408"
                           yFract="0.26797288"
                           z3="3.79781"
                           zFract="0.19736548"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08608"
                           xFract="0.01188536"
                           y3="1.4329"
                           yFract="0.19784539"
                           z3="5.88963"
                           zFract="0.30607367"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.86216"
                           xFract="0.25711478"
                           y3="7.12919"
                           yFract="0.98435159"
                           z3="5.69178"
                           zFract="0.29579176"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.55989"
                           xFract="0.07730592"
                           y3="7.17034"
                           yFract="0.99003331"
                           z3="7.77906"
                           zFract="0.40426401"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.8885"
                           xFract="0.26075164"
                           y3="2.13771"
                           yFract="0.29516091"
                           z3="7.77918"
                           zFract="0.40427025"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.04913"
                           xFract="0.00678355"
                           y3="3.5518"
                           yFract="0.49040914"
                           z3="3.7330"
                           zFract="0.19399742"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.91864"
                           xFract="0.26491317"
                           y3="5.30389"
                           yFract="0.73232619"
                           z3="3.67772"
                           zFract="0.19112462"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.07478"
                           xFract="0.01032513"
                           y3="5.49184"
                           yFract="0.75827709"
                           z3="6.06101"
                           zFract="0.31497999"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.9898"
                           xFract="0.27473848"
                           y3="3.34981"
                           yFract="0.4625197"
                           z3="5.57157"
                           zFract="0.28954466"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.06292"
                           xFract="0.97520146"
                           y3="3.60156"
                           yFract="0.49727968"
                           z3="7.55296"
                           zFract="0.392514"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.9728"
                           xFract="0.27239123"
                           y3="4.64621"
                           yFract="0.64151807"
                           z3="7.85404"
                           zFract="0.40816059"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.5701"
                           xFract="0.49293589"
                           y3="0.01995"
                           yFract="0.00275456"
                           z3="3.87993"
                           zFract="0.20163311"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.37588"
                           xFract="0.74226609"
                           y3="1.80025"
                           yFract="0.24856666"
                           z3="3.78028"
                           zFract="0.19645448"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.6186"
                           xFract="0.49963245"
                           y3="1.61364"
                           yFract="0.22280078"
                           z3="5.79379"
                           zFract="0.30109304"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.37375"
                           xFract="0.741972"
                           y3="0.04475"
                           yFract="0.00617879"
                           z3="5.56384"
                           zFract="0.28914294"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.34488"
                           xFract="0.46183899"
                           y3="7.05517"
                           yFract="0.97413139"
                           z3="7.73047"
                           zFract="0.40173888"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.36263"
                           xFract="0.74043662"
                           y3="1.26317"
                           yFract="0.17441019"
                           z3="7.57474"
                           zFract="0.39364586"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.79448"
                           xFract="0.5239168"
                           y3="3.52564"
                           yFract="0.48679714"
                           z3="3.97535"
                           zFract="0.20659192"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.53483"
                           xFract="0.76421286"
                           y3="5.41547"
                           yFract="0.74773242"
                           z3="3.68906"
                           zFract="0.19171394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.62595"
                           xFract="0.50064729"
                           y3="5.32682"
                           yFract="0.73549221"
                           z3="5.88619"
                           zFract="0.3058949"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.56475"
                           xFract="0.76834402"
                           y3="3.46987"
                           yFract="0.47909679"
                           z3="5.70963"
                           zFract="0.29671939"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.15403"
                           xFract="0.5735611"
                           y3="3.73482"
                           yFract="0.51567934"
                           z3="7.76644"
                           zFract="0.40360818"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.7185"
                           xFract="0.78957281"
                           y3="6.03818"
                           yFract="0.83371211"
                           z3="7.7545"
                           zFract="0.40298767"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s5;s5;;s8;;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s13s14;s13s14s15;s8s9;s6s10s15;;s10s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s6;s23s24s25;s10s18s25s26;s25s26s27;s8;s27s28;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s16s18s26s27;s33s34s35;s8s18s20s29s35;s19s26s35;s20s37s38;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.76">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02975"
                           xFract="0.00410768"
                           y3="0.13032"
                           yFract="0.01799373"
                           z3="3.68737"
                           zFract="0.19162611"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.81857"
                           xFract="0.25109616"
                           y3="1.94328"
                           yFract="0.2683153"
                           z3="3.77939"
                           zFract="0.19640823"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08938"
                           xFract="0.012341"
                           y3="1.42611"
                           yFract="0.19690787"
                           z3="5.89426"
                           zFract="0.30631429"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.85275"
                           xFract="0.25581551"
                           y3="7.13297"
                           yFract="0.98487351"
                           z3="5.70906"
                           zFract="0.29668977"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.56137"
                           xFract="0.07751027"
                           y3="7.17965"
                           yFract="0.99131877"
                           z3="7.78101"
                           zFract="0.40436535"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.88207"
                           xFract="0.25986383"
                           y3="2.13292"
                           yFract="0.29449954"
                           z3="7.76646"
                           zFract="0.40360921"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.0440"
                           xFract="0.00607523"
                           y3="3.54421"
                           yFract="0.48936117"
                           z3="3.74992"
                           zFract="0.19487672"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.91264"
                           xFract="0.26408473"
                           y3="5.30087"
                           yFract="0.73190921"
                           z3="3.67699"
                           zFract="0.19108668"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.07832"
                           xFract="0.01081391"
                           y3="5.49561"
                           yFract="0.75879762"
                           z3="6.06897"
                           zFract="0.31539366"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.99773"
                           xFract="0.2758334"
                           y3="3.35456"
                           yFract="0.46317554"
                           z3="5.58848"
                           zFract="0.29042344"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.07089"
                           xFract="0.97630191"
                           y3="3.59453"
                           yFract="0.49630902"
                           z3="7.5526"
                           zFract="0.39249529"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.98341"
                           xFract="0.27385619"
                           y3="4.65182"
                           yFract="0.64229266"
                           z3="7.84315"
                           zFract="0.40759466"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.56338"
                           xFract="0.49200803"
                           y3="0.02607"
                           yFract="0.00359957"
                           z3="3.88566"
                           zFract="0.20193089"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.36502"
                           xFract="0.74076662"
                           y3="1.79219"
                           yFract="0.24745379"
                           z3="3.77867"
                           zFract="0.19637081"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.60618"
                           xFract="0.49791758"
                           y3="1.60019"
                           yFract="0.22094369"
                           z3="5.79052"
                           zFract="0.3009231"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.37229"
                           xFract="0.74177041"
                           y3="0.03641"
                           yFract="0.00502725"
                           z3="5.54987"
                           zFract="0.28841695"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.3471"
                           xFract="0.46214552"
                           y3="7.06248"
                           yFract="0.97514071"
                           z3="7.72823"
                           zFract="0.40162247"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.36571"
                           xFract="0.74086189"
                           y3="1.2816"
                           yFract="0.17695488"
                           z3="7.56019"
                           zFract="0.39288973"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.80772"
                           xFract="0.52574489"
                           y3="3.53014"
                           yFract="0.48741847"
                           z3="3.98209"
                           zFract="0.20694219"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.54415"
                           xFract="0.76549971"
                           y3="5.43173"
                           yFract="0.74997749"
                           z3="3.68585"
                           zFract="0.19154712"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.62939"
                           xFract="0.50112226"
                           y3="5.32813"
                           yFract="0.73567309"
                           z3="5.89397"
                           zFract="0.30629922"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.57119"
                           xFract="0.76923321"
                           y3="3.48105"
                           yFract="0.48064045"
                           z3="5.72713"
                           zFract="0.29762883"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.14329"
                           xFract="0.57207819"
                           y3="3.72595"
                           yFract="0.51445463"
                           z3="7.76771"
                           zFract="0.40367417"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.72042"
                           xFract="0.78983791"
                           y3="6.01157"
                           yFract="0.83003798"
                           z3="7.7490"
                           zFract="0.40270185"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s5;s5;;s8;s7;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s14;s13s14s15;s8s9;s6s10s15;;s10s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s6;s23s24s25;s10s18s25s26;s25s26s27;s8;s27s28;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s16s18s26s27;s33s34s35;s8s18s20s29s35;s19s26s35s37;s20s37s38;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.77">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03423"
                           xFract="0.00472625"
                           y3="0.13804"
                           yFract="0.01905965"
                           z3="3.69303"
                           zFract="0.19192025"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.81834"
                           xFract="0.25106441"
                           y3="1.94428"
                           yFract="0.26845337"
                           z3="3.75939"
                           zFract="0.19536886"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09249"
                           xFract="0.01277041"
                           y3="1.42089"
                           yFract="0.19618713"
                           z3="5.89879"
                           zFract="0.3065497"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.8436"
                           xFract="0.25455214"
                           y3="7.1364"
                           yFract="0.9853471"
                           z3="5.72633"
                           zFract="0.29758726"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.56346"
                           xFract="0.07779884"
                           y3="7.18948"
                           yFract="0.99267603"
                           z3="7.78339"
                           zFract="0.40448904"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.87587"
                           xFract="0.25900777"
                           y3="2.1276"
                           yFract="0.29376499"
                           z3="7.75279"
                           zFract="0.40289881"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.03811"
                           xFract="0.00526198"
                           y3="3.53684"
                           yFract="0.48834357"
                           z3="3.76762"
                           zFract="0.19579656"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.90614"
                           xFract="0.26318725"
                           y3="5.2981"
                           yFract="0.73152674"
                           z3="3.67693"
                           zFract="0.19108356"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.08217"
                           xFract="0.01134549"
                           y3="5.49895"
                           yFract="0.75925879"
                           z3="6.07566"
                           zFract="0.31574132"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="2.00469"
                           xFract="0.27679439"
                           y3="3.36111"
                           yFract="0.46407993"
                           z3="5.60725"
                           zFract="0.29139888"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.07875"
                           xFract="0.97738717"
                           y3="3.58668"
                           yFract="0.49522515"
                           z3="7.55256"
                           zFract="0.39249321"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.99398"
                           xFract="0.27531562"
                           y3="4.6588"
                           yFract="0.64325641"
                           z3="7.83122"
                           zFract="0.40697468"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.55634"
                           xFract="0.491036"
                           y3="0.03174"
                           yFract="0.00438245"
                           z3="3.89049"
                           zFract="0.2021819"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.35463"
                           xFract="0.73933203"
                           y3="1.7835"
                           yFract="0.24625393"
                           z3="3.77662"
                           zFract="0.19626427"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.59346"
                           xFract="0.49616128"
                           y3="1.58711"
                           yFract="0.21913769"
                           z3="5.78754"
                           zFract="0.30076824"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.37135"
                           xFract="0.74164062"
                           y3="0.02614"
                           yFract="0.00360924"
                           z3="5.53512"
                           zFract="0.28765041"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.34909"
                           xFract="0.46242028"
                           y3="7.06991"
                           yFract="0.9761666"
                           z3="7.72554"
                           zFract="0.40148267"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.36935"
                           xFract="0.74136447"
                           y3="1.30162"
                           yFract="0.17971911"
                           z3="7.54556"
                           zFract="0.39212943"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.82092"
                           xFract="0.52756746"
                           y3="3.53572"
                           yFract="0.48818892"
                           z3="3.98812"
                           zFract="0.20725556"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.55346"
                           xFract="0.76678517"
                           y3="5.44856"
                           yFract="0.75230127"
                           z3="3.68308"
                           zFract="0.19140317"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.63328"
                           xFract="0.50165937"
                           y3="5.32953"
                           yFract="0.73586639"
                           z3="5.90155"
                           zFract="0.30669313"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.57768"
                           xFract="0.77012931"
                           y3="3.49265"
                           yFract="0.4822421"
                           z3="5.74487"
                           zFract="0.29855075"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.13296"
                           xFract="0.57065189"
                           y3="3.71621"
                           yFract="0.51310979"
                           z3="7.7685"
                           zFract="0.40371523"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.72114"
                           xFract="0.78993732"
                           y3="5.98326"
                           yFract="0.82612912"
                           z3="7.74316"
                           zFract="0.40239835"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s5;s5;;s8;s7;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s14;s13s14s15;s8s9;s6s10;;s10s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s6;s23s24s25;s10s18s25s26;s25s26s27;s8;s27s28;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s31s32s33;s6s16s18s26s27;s34s35;s8s18s20s29s35;s19s26s35s37;s20s37s38;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.78">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03905"
                           xFract="0.00539177"
                           y3="0.14521"
                           yFract="0.02004964"
                           z3="3.69914"
                           zFract="0.19223778"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.81854"
                           xFract="0.25109202"
                           y3="1.94396"
                           yFract="0.26840919"
                           z3="3.73806"
                           zFract="0.19426038"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09526"
                           xFract="0.01315287"
                           y3="1.41739"
                           yFract="0.19570387"
                           z3="5.90317"
                           zFract="0.30677732"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.83486"
                           xFract="0.25334538"
                           y3="7.13935"
                           yFract="0.98575441"
                           z3="5.74344"
                           zFract="0.29847644"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.56603"
                           xFract="0.07815369"
                           y3="7.19972"
                           yFract="0.99408991"
                           z3="7.78629"
                           zFract="0.40463974"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.86996"
                           xFract="0.25819176"
                           y3="2.12174"
                           yFract="0.29295588"
                           z3="7.73827"
                           zFract="0.40214423"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.03144"
                           xFract="0.00434103"
                           y3="3.52971"
                           yFract="0.4873591"
                           z3="3.78605"
                           zFract="0.19675433"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.89915"
                           xFract="0.26222212"
                           y3="5.29558"
                           yFract="0.7311788"
                           z3="3.67757"
                           zFract="0.19111682"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.08635"
                           xFract="0.01192264"
                           y3="5.50178"
                           yFract="0.75964954"
                           z3="6.08099"
                           zFract="0.31601831"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="2.01066"
                           xFract="0.27761869"
                           y3="3.36936"
                           yFract="0.46521903"
                           z3="5.62755"
                           zFract="0.29245384"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.08656"
                           xFract="0.97846552"
                           y3="3.57801"
                           yFract="0.49402805"
                           z3="7.55289"
                           zFract="0.39251036"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.00437"
                           xFract="0.2767502"
                           y3="4.6672"
                           yFract="0.64441623"
                           z3="7.81827"
                           zFract="0.40630169"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.54888"
                           xFract="0.49000597"
                           y3="0.03686"
                           yFract="0.00508939"
                           z3="3.89433"
                           zFract="0.20238145"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.34479"
                           xFract="0.73797339"
                           y3="1.77426"
                           yFract="0.24497813"
                           z3="3.77416"
                           zFract="0.19613643"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.58056"
                           xFract="0.49438014"
                           y3="1.57453"
                           yFract="0.21740073"
                           z3="5.78488"
                           zFract="0.30063"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.37098"
                           xFract="0.74158953"
                           y3="0.01401"
                           yFract="0.00193441"
                           z3="5.51976"
                           zFract="0.28685218"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.3509"
                           xFract="0.4626702"
                           y3="7.07745"
                           yFract="0.97720767"
                           z3="7.72243"
                           zFract="0.40132105"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.37353"
                           xFract="0.74194162"
                           y3="1.32308"
                           yFract="0.18268217"
                           z3="7.53082"
                           zFract="0.39136342"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.83398"
                           xFract="0.5293707"
                           y3="3.54242"
                           yFract="0.48911402"
                           z3="3.99346"
                           zFract="0.20753307"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.56273"
                           xFract="0.76806511"
                           y3="5.46584"
                           yFract="0.75468718"
                           z3="3.68077"
                           zFract="0.19128312"/>
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                           id="a37"
                           x3="3.6376"
                           xFract="0.50225584"
                           y3="5.33105"
                           yFract="0.73607626"
                           z3="5.90887"
                           zFract="0.30707354"/>
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                           id="a38"
                           x3="5.58411"
                           xFract="0.77101712"
                           y3="3.5046"
                           yFract="0.48389208"
                           z3="5.7627"
                           zFract="0.29947735"/>
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                           id="a39"
                           x3="4.12311"
                           xFract="0.56929187"
                           y3="3.70557"
                           yFract="0.51164069"
                           z3="7.76882"
                           zFract="0.40373186"/>
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                           id="a40"
                           x3="5.72063"
                           xFract="0.7898669"
                           y3="5.95341"
                           yFract="0.82200763"
                           z3="7.7370"
                           zFract="0.40207823"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
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                     <bond atomRefs2="a2 a14" order="S"/>
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                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
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                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s5;s5;;s8;s7;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s14;s13s14s15;s8s9;s6s10;;s10s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s6;s23s24s25;s10s18s25s26;s25s26s27;s8;s27s28;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s31s32s33;s6s16s18s26s27;s34s35;s8s18s20s29s35;s19s26s35s37;s20s37s38;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.79">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0442"
                           xFract="0.00610284"
                           y3="0.15179"
                           yFract="0.02095816"
                           z3="3.70567"
                           zFract="0.19257713"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.81923"
                           xFract="0.25118729"
                           y3="1.94249"
                           yFract="0.26820622"
                           z3="3.7157"
                           zFract="0.19309837"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09756"
                           xFract="0.01347044"
                           y3="1.41574"
                           yFract="0.19547605"
                           z3="5.90731"
                           zFract="0.30699247"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.82669"
                           xFract="0.25221732"
                           y3="7.14171"
                           yFract="0.98608027"
                           z3="5.76023"
                           zFract="0.29934898"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.5689"
                           xFract="0.07854996"
                           y3="7.21026"
                           yFract="0.9955452"
                           z3="7.78982"
                           zFract="0.40482319"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.86441"
                           xFract="0.25742545"
                           y3="2.11535"
                           yFract="0.29207359"
                           z3="7.72301"
                           zFract="0.40135119"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.0240"
                           xFract="0.00331376"
                           y3="3.52287"
                           yFract="0.48641468"
                           z3="3.80514"
                           zFract="0.19774641"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.89171"
                           xFract="0.26119485"
                           y3="5.29332"
                           yFract="0.73086675"
                           z3="3.67895"
                           zFract="0.19118854"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.09088"
                           xFract="0.01254811"
                           y3="5.50403"
                           yFract="0.7599602"
                           z3="6.08487"
                           zFract="0.31621995"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="2.01564"
                           xFract="0.27830629"
                           y3="3.37919"
                           yFract="0.46657629"
                           z3="5.64903"
                           zFract="0.29357012"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.09437"
                           xFract="0.97954387"
                           y3="3.56855"
                           yFract="0.49272187"
                           z3="7.55366"
                           zFract="0.39255037"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.01443"
                           xFract="0.27813922"
                           y3="4.67706"
                           yFract="0.64577763"
                           z3="7.8044"
                           zFract="0.40558089"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.54093"
                           xFract="0.48890829"
                           y3="0.0413"
                           yFract="0.00570243"
                           z3="3.89708"
                           zFract="0.20252437"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.33559"
                           xFract="0.73670312"
                           y3="1.76451"
                           yFract="0.24363192"
                           z3="3.77129"
                           zFract="0.19598728"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.56761"
                           xFract="0.49259209"
                           y3="1.56256"
                           yFract="0.21574799"
                           z3="5.78254"
                           zFract="0.30050839"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.37122"
                           xFract="0.74162267"
                           y3="0.00011"
                           yFract="0.00001519"
                           z3="5.50402"
                           zFract="0.2860342"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.35259"
                           xFract="0.46290354"
                           y3="7.0851"
                           yFract="0.97826393"
                           z3="7.71893"
                           zFract="0.40113916"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.37824"
                           xFract="0.74259195"
                           y3="1.34581"
                           yFract="0.18582058"
                           z3="7.51595"
                           zFract="0.39059065"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.8468"
                           xFract="0.5311408"
                           y3="3.55025"
                           yFract="0.49019513"
                           z3="3.99814"
                           zFract="0.20777628"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.57189"
                           xFract="0.76932986"
                           y3="5.48346"
                           yFract="0.75712003"
                           z3="3.67893"
                           zFract="0.1911875"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.64238"
                           xFract="0.50291583"
                           y3="5.33271"
                           yFract="0.73630546"
                           z3="5.91588"
                           zFract="0.30743784"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.59039"
                           xFract="0.77188422"
                           y3="3.51687"
                           yFract="0.48558624"
                           z3="5.78046"
                           zFract="0.3004003"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.11384"
                           xFract="0.56801193"
                           y3="3.69398"
                           yFract="0.51004042"
                           z3="7.76865"
                           zFract="0.40372303"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.71885"
                           xFract="0.78962113"
                           y3="5.92221"
                           yFract="0.81769974"
                           z3="7.73051"
                           zFract="0.40174096"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s5;s5;;s8;s7;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s14;s13s14s15;s8s9;s6s10;;s10s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s6;s23s24s25;s10s18s25s26;s25s26s27;s8;s27s28;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s31s32s33;s6s16s18s26s27;s34s35;s8s18s20s29s35;s19s26s35s37;s20s30s37s38;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.80">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0497"
                           xFract="0.00686225"
                           y3="0.15773"
                           yFract="0.02177832"
                           z3="3.71257"
                           zFract="0.19293571"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.82047"
                           xFract="0.2513585"
                           y3="1.94003"
                           yFract="0.26786656"
                           z3="3.69261"
                           zFract="0.19189842"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09926"
                           xFract="0.01370517"
                           y3="1.41606"
                           yFract="0.19552024"
                           z3="5.91113"
                           zFract="0.30719099"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.81926"
                           xFract="0.25119144"
                           y3="7.14335"
                           yFract="0.98630671"
                           z3="5.77652"
                           zFract="0.30019555"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.57193"
                           xFract="0.07896833"
                           y3="7.22095"
                           yFract="0.9970212"
                           z3="7.79405"
                           zFract="0.40504302"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.85932"
                           xFract="0.25672266"
                           y3="2.10844"
                           yFract="0.2911195"
                           z3="7.70718"
                           zFract="0.40052854"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.01581"
                           xFract="0.00218294"
                           y3="3.51632"
                           yFract="0.4855103"
                           z3="3.8248"
                           zFract="0.1987681"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.88386"
                           xFract="0.26011098"
                           y3="5.29134"
                           yFract="0.73059337"
                           z3="3.68108"
                           zFract="0.19129923"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.09575"
                           xFract="0.01322053"
                           y3="5.50566"
                           yFract="0.76018526"
                           z3="6.08724"
                           zFract="0.31634312"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="2.0196"
                           xFract="0.27885306"
                           y3="3.39047"
                           yFract="0.46813376"
                           z3="5.67127"
                           zFract="0.29472589"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.10222"
                           xFract="0.98062775"
                           y3="3.55839"
                           yFract="0.49131905"
                           z3="7.55494"
                           zFract="0.39261689"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.0240"
                           xFract="0.27946059"
                           y3="4.68843"
                           yFract="0.64734753"
                           z3="7.78974"
                           zFract="0.40481904"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.53246"
                           xFract="0.4877388"
                           y3="0.04494"
                           yFract="0.00620502"
                           z3="3.89867"
                           zFract="0.202607"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.32711"
                           xFract="0.73553225"
                           y3="1.75436"
                           yFract="0.24223047"
                           z3="3.76805"
                           zFract="0.19581891"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.55477"
                           xFract="0.49081922"
                           y3="1.55133"
                           yFract="0.21419743"
                           z3="5.78054"
                           zFract="0.30040446"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.37209"
                           xFract="0.7417428"
                           y3="7.22711"
                           yFract="0.99787174"
                           z3="5.48815"
                           zFract="0.28520947"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.35422"
                           xFract="0.4631286"
                           y3="7.09282"
                           yFract="0.97932986"
                           z3="7.71507"
                           zFract="0.40093857"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.38344"
                           xFract="0.74330993"
                           y3="1.36965"
                           yFract="0.18911225"
                           z3="7.50094"
                           zFract="0.38981061"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.85927"
                           xFract="0.53286258"
                           y3="3.5592"
                           yFract="0.49143089"
                           z3="4.00216"
                           zFract="0.20798519"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.5809"
                           xFract="0.7705739"
                           y3="5.50123"
                           yFract="0.7595736"
                           z3="3.67755"
                           zFract="0.19111578"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.64761"
                           xFract="0.50363796"
                           y3="5.33454"
                           yFract="0.73655814"
                           z3="5.92251"
                           zFract="0.30778239"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.59641"
                           xFract="0.77271542"
                           y3="3.52939"
                           yFract="0.48731492"
                           z3="5.79796"
                           zFract="0.30130975"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.10522"
                           xFract="0.56682173"
                           y3="3.68143"
                           yFract="0.5083076"
                           z3="7.76799"
                           zFract="0.40368873"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.71578"
                           xFract="0.78919725"
                           y3="5.88985"
                           yFract="0.81323169"
                           z3="7.72373"
                           zFract="0.40138861"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s5;s5;;s8;s7;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6;s13s14s15;s8s9;s6s10;;s10s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s6;s23s24s25;s10s18s25s26;;s8;s27;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s31s32s33;s6s16s18s26;s28s34s35;s8s18s20s28s29s35;s19s35s37;s20s30s37s38;s28s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.81">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.05552"
                           xFract="0.00766584"
                           y3="0.16299"
                           yFract="0.02250459"
                           z3="3.71978"
                           zFract="0.1933104"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.8223"
                           xFract="0.25161118"
                           y3="1.93676"
                           yFract="0.26741506"
                           z3="3.66908"
                           zFract="0.19067561"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.10026"
                           xFract="0.01384324"
                           y3="1.41844"
                           yFract="0.19584885"
                           z3="5.91452"
                           zFract="0.30736716"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.81271"
                           xFract="0.25028705"
                           y3="7.14418"
                           yFract="0.98642131"
                           z3="5.79208"
                           zFract="0.30100417"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.57493"
                           xFract="0.07938255"
                           y3="7.23164"
                           yFract="0.99849721"
                           z3="7.79907"
                           zFract="0.4053039"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.85477"
                           xFract="0.25609442"
                           y3="2.10104"
                           yFract="0.29009776"
                           z3="7.69096"
                           zFract="0.39968561"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.00694"
                           xFract="0.00095823"
                           y3="3.51009"
                           yFract="0.4846501"
                           z3="3.84494"
                           zFract="0.19981474"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.87565"
                           xFract="0.2589774"
                           y3="5.28962"
                           yFract="0.73035588"
                           z3="3.68396"
                           zFract="0.1914489"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.10096"
                           xFract="0.01393989"
                           y3="5.50659"
                           yFract="0.76031367"
                           z3="6.08806"
                           zFract="0.31638573"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="2.02257"
                           xFract="0.27926314"
                           y3="3.40306"
                           yFract="0.46987211"
                           z3="5.69382"
                           zFract="0.29589777"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.11013"
                           xFract="0.98171991"
                           y3="3.54758"
                           yFract="0.48982647"
                           z3="7.55679"
                           zFract="0.39271303"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.03293"
                           xFract="0.28069358"
                           y3="4.70132"
                           yFract="0.64912729"
                           z3="7.77443"
                           zFract="0.4040234"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.52343"
                           xFract="0.486492"
                           y3="0.04768"
                           yFract="0.00658334"
                           z3="3.89901"
                           zFract="0.20262467"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.31941"
                           xFract="0.73446909"
                           y3="1.74389"
                           yFract="0.24078484"
                           z3="3.76447"
                           zFract="0.19563286"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.5422"
                           xFract="0.48908364"
                           y3="1.54098"
                           yFract="0.21276837"
                           z3="5.77888"
                           zFract="0.30031819"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.37361"
                           xFract="0.74195267"
                           y3="7.21018"
                           yFract="0.99553415"
                           z3="5.47243"
                           zFract="0.28439253"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.35586"
                           xFract="0.46335504"
                           y3="7.1006"
                           yFract="0.98040407"
                           z3="7.71091"
                           zFract="0.40072238"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.38908"
                           xFract="0.74408866"
                           y3="1.39437"
                           yFract="0.19252542"
                           z3="7.48579"
                           zFract="0.38902329"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.8713"
                           xFract="0.5345236"
                           y3="3.56924"
                           yFract="0.49281714"
                           z3="4.00557"
                           zFract="0.2081624"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.58969"
                           xFract="0.77178757"
                           y3="5.51897"
                           yFract="0.76202302"
                           z3="3.67661"
                           zFract="0.19106693"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.65328"
                           xFract="0.50442083"
                           y3="5.33655"
                           yFract="0.73683567"
                           z3="5.92869"
                           zFract="0.30810355"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.60205"
                           xFract="0.77349416"
                           y3="3.54209"
                           yFract="0.48906845"
                           z3="5.8150"
                           zFract="0.30219528"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.09731"
                           xFract="0.56572957"
                           y3="3.66791"
                           yFract="0.50644085"
                           z3="7.76686"
                           zFract="0.40363"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.71145"
                           xFract="0.78859939"
                           y3="5.85655"
                           yFract="0.80863384"
                           z3="7.71668"
                           zFract="0.40102224"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s4s5;s5;;s8;s7;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6;s13s14s15;s8s9;s6s10;;s10s17s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s6;s23s24s25;s10s18s25;;s8;s27;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s31s32s33;s6s16s18s26;s28s34s35;s8s18s20s28s29s35;s19s35s37;s20s30s37s38;s28s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.82">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.06167"
                           xFract="0.00851499"
                           y3="0.16754"
                           yFract="0.02313282"
                           z3="3.72725"
                           zFract="0.1936986"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.82473"
                           xFract="0.2519467"
                           y3="1.93283"
                           yFract="0.26687243"
                           z3="3.64545"
                           zFract="0.1894476"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.10045"
                           xFract="0.01386947"
                           y3="1.42292"
                           yFract="0.19646742"
                           z3="5.91739"
                           zFract="0.30751631"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.80715"
                           xFract="0.24951937"
                           y3="7.1441"
                           yFract="0.98641026"
                           z3="5.80671"
                           zFract="0.30176447"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.57772"
                           xFract="0.07976777"
                           y3="7.24217"
                           yFract="0.99995112"
                           z3="7.80491"
                           zFract="0.40560739"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.85086"
                           xFract="0.25555456"
                           y3="2.09316"
                           yFract="0.28900974"
                           z3="7.67458"
                           zFract="0.39883437"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.2400"
                           xFract="0.9996515"
                           y3="3.50419"
                           yFract="0.48383547"
                           z3="3.86541"
                           zFract="0.20087853"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.86711"
                           xFract="0.25779825"
                           y3="5.28818"
                           yFract="0.73015706"
                           z3="3.6876"
                           zFract="0.19163806"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.10647"
                           xFract="0.01470068"
                           y3="5.50681"
                           yFract="0.76034405"
                           z3="6.08732"
                           zFract="0.31634727"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="2.02457"
                           xFract="0.27953929"
                           y3="3.41679"
                           yFract="0.47176785"
                           z3="5.71622"
                           zFract="0.29706186"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.11816"
                           xFract="0.98282864"
                           y3="3.53623"
                           yFract="0.48825934"
                           z3="7.55926"
                           zFract="0.3928414"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.04109"
                           xFract="0.28182026"
                           y3="4.71573"
                           yFract="0.65111693"
                           z3="7.75868"
                           zFract="0.4032049"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.51385"
                           xFract="0.48516926"
                           y3="0.04941"
                           yFract="0.00682221"
                           z3="3.89808"
                           zFract="0.20257634"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.31256"
                           xFract="0.73352329"
                           y3="1.73322"
                           yFract="0.2393116"
                           z3="3.76059"
                           zFract="0.19543122"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.53009"
                           xFract="0.48741157"
                           y3="1.53165"
                           yFract="0.21148014"
                           z3="5.77753"
                           zFract="0.30024803"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.37578"
                           xFract="0.74225229"
                           y3="7.19208"
                           yFract="0.99303502"
                           z3="5.45713"
                           zFract="0.28359741"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.35756"
                           xFract="0.46358977"
                           y3="7.10839"
                           yFract="0.98147966"
                           z3="7.70651"
                           zFract="0.40049372"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.39508"
                           xFract="0.7449171"
                           y3="1.41975"
                           yFract="0.19602973"
                           z3="7.47054"
                           zFract="0.38823077"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.8828"
                           xFract="0.53611144"
                           y3="3.5803"
                           yFract="0.49434424"
                           z3="4.00839"
                           zFract="0.20830895"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.59821"
                           xFract="0.77296396"
                           y3="5.53644"
                           yFract="0.76443516"
                           z3="3.67607"
                           zFract="0.19103887"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.6594"
                           xFract="0.50526584"
                           y3="5.33878"
                           yFract="0.73714357"
                           z3="5.93437"
                           zFract="0.30839873"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.6072"
                           xFract="0.77420524"
                           y3="3.55491"
                           yFract="0.49083855"
                           z3="5.8314"
                           zFract="0.30304756"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.09016"
                           xFract="0.56474235"
                           y3="3.65347"
                           yFract="0.50444707"
                           z3="7.76527"
                           zFract="0.40354737"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.70588"
                           xFract="0.78783032"
                           y3="5.82252"
                           yFract="0.8039352"
                           z3="7.70937"
                           zFract="0.40064235"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s4s5;s5;;s8;s7;s2s3;s11;s11s12;s2s3s6s11s12s13;;s13s14;s8s9;s6s10;;s10s17s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s6;s15s23s24s25;s10s18s25;;s8;s27;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s31s32s33;s6s16s18s26s34;s15s28s34s35;s8s18s20s28s29s35;s15s19s35s37;s20s30s37s38;s28s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.83">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.06813"
                           xFract="0.00940694"
                           y3="0.17135"
                           yFract="0.02365888"
                           z3="3.73491"
                           zFract="0.19409668"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.82772"
                           xFract="0.25235954"
                           y3="1.92842"
                           yFract="0.26626353"
                           z3="3.62202"
                           zFract="0.18822998"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09978"
                           xFract="0.01377697"
                           y3="1.42948"
                           yFract="0.19737318"
                           z3="5.91965"
                           zFract="0.30763376"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.80266"
                           xFract="0.24889942"
                           y3="7.14305"
                           yFract="0.98626529"
                           z3="5.82023"
                           zFract="0.30246708"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.58015"
                           xFract="0.08010329"
                           y3="0.00984"
                           yFract="0.00135864"
                           z3="7.81158"
                           zFract="0.40595402"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.84768"
                           xFract="0.25511548"
                           y3="2.08483"
                           yFract="0.28785959"
                           z3="7.65827"
                           zFract="0.39798677"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.23003"
                           xFract="0.99827491"
                           y3="3.49863"
                           yFract="0.48306778"
                           z3="3.88606"
                           zFract="0.20195168"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.85831"
                           xFract="0.2565832"
                           y3="5.28701"
                           yFract="0.72999551"
                           z3="3.69197"
                           zFract="0.19186516"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.11225"
                           xFract="0.01549874"
                           y3="5.50627"
                           yFract="0.76026949"
                           z3="6.08503"
                           zFract="0.31622827"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="2.02563"
                           xFract="0.27968565"
                           y3="3.43151"
                           yFract="0.47380029"
                           z3="5.73799"
                           zFract="0.29819321"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.12632"
                           xFract="0.98395532"
                           y3="3.52445"
                           yFract="0.48663284"
                           z3="7.56239"
                           zFract="0.39300406"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.04837"
                           xFract="0.28282543"
                           y3="4.73164"
                           yFract="0.65331368"
                           z3="7.74273"
                           zFract="0.40237601"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.50375"
                           xFract="0.48377472"
                           y3="0.05006"
                           yFract="0.00691196"
                           z3="3.89585"
                           zFract="0.20246045"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.30658"
                           xFract="0.73269761"
                           y3="1.72248"
                           yFract="0.23782869"
                           z3="3.75645"
                           zFract="0.19521607"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.51859"
                           xFract="0.48582373"
                           y3="1.52347"
                           yFract="0.2103507"
                           z3="5.77648"
                           zFract="0.30019347"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.37855"
                           xFract="0.74263475"
                           y3="7.17308"
                           yFract="0.99041163"
                           z3="5.44256"
                           zFract="0.28284023"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.35939"
                           xFract="0.46384244"
                           y3="7.11617"
                           yFract="0.98255387"
                           z3="7.70195"
                           zFract="0.40025674"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.40137"
                           xFract="0.74578559"
                           y3="1.44555"
                           yFract="0.19959202"
                           z3="7.45524"
                           zFract="0.38743566"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.89367"
                           xFract="0.5376123"
                           y3="3.59228"
                           yFract="0.49599836"
                           z3="4.01063"
                           zFract="0.20842536"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.60637"
                           xFract="0.77409063"
                           y3="5.55341"
                           yFract="0.76677827"
                           z3="3.67585"
                           zFract="0.19102743"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.66594"
                           xFract="0.50616884"
                           y3="5.34121"
                           yFract="0.73747909"
                           z3="5.93947"
                           zFract="0.30866377"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.61175"
                           xFract="0.77483347"
                           y3="3.56779"
                           yFract="0.49261694"
                           z3="5.84698"
                           zFract="0.30385723"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.08375"
                           xFract="0.5638573"
                           y3="3.63814"
                           yFract="0.5023304"
                           z3="7.76324"
                           zFract="0.40344188"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.69912"
                           xFract="0.78689694"
                           y3="5.7880"
                           yFract="0.79916891"
                           z3="7.70184"
                           zFract="0.40025103"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s4s5;s5;;s7;s7s9;s2s3;s11;s11s12;s2s3s6s11s12s13;;s13s14;s8;s6s10;;s10s17s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s4s6;s15s23s24s25;s10s18s25;;s8;s27;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s31s32s33;s6s16s18s26s34;s15s28s35;s8s18s20s28s29s35;s15s19s30s35s37;s20s30s37s38;s19s28s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.84">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07488"
                           xFract="0.01033894"
                           y3="0.17441"
                           yFract="0.02408138"
                           z3="3.74268"
                           zFract="0.19450047"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.83127"
                           xFract="0.2528497"
                           y3="1.92369"
                           yFract="0.26561044"
                           z3="3.59912"
                           zFract="0.18703991"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09824"
                           xFract="0.01356433"
                           y3="1.43804"
                           yFract="0.19855509"
                           z3="5.9212"
                           zFract="0.30771431"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.79928"
                           xFract="0.24843273"
                           y3="7.14102"
                           yFract="0.985985"
                           z3="5.83247"
                           zFract="0.30310317"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.58206"
                           xFract="0.08036701"
                           y3="0.01953"
                           yFract="0.00269657"
                           z3="7.81906"
                           zFract="0.40634274"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.84534"
                           xFract="0.25479239"
                           y3="2.07611"
                           yFract="0.28665559"
                           z3="7.64225"
                           zFract="0.39715424"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.21967"
                           xFract="0.99684447"
                           y3="3.49339"
                           yFract="0.48234428"
                           z3="3.90673"
                           zFract="0.20302586"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.84929"
                           xFract="0.25533778"
                           y3="5.2861"
                           yFract="0.72986986"
                           z3="3.69704"
                           zFract="0.19212864"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.11822"
                           xFract="0.01632304"
                           y3="5.50496"
                           yFract="0.76008861"
                           z3="6.08124"
                           zFract="0.31603131"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="2.02581"
                           xFract="0.2797105"
                           y3="3.44702"
                           yFract="0.47594181"
                           z3="5.75869"
                           zFract="0.29926895"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.13463"
                           xFract="0.98510271"
                           y3="3.51238"
                           yFract="0.48496629"
                           z3="7.5662"
                           zFract="0.39320206"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.05466"
                           xFract="0.28369392"
                           y3="4.74902"
                           yFract="0.65571339"
                           z3="7.72683"
                           zFract="0.40154971"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.49317"
                           xFract="0.4823139"
                           y3="0.04956"
                           yFract="0.00684292"
                           z3="3.89232"
                           zFract="0.202277"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.3015"
                           xFract="0.73199619"
                           y3="1.7118"
                           yFract="0.23635407"
                           z3="3.75213"
                           zFract="0.19499157"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.50788"
                           xFract="0.48434496"
                           y3="1.51655"
                           yFract="0.20939523"
                           z3="5.77566"
                           zFract="0.30015085"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.3819"
                           xFract="0.7430973"
                           y3="7.15351"
                           yFract="0.98770953"
                           z3="5.42901"
                           zFract="0.28213606"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.3614"
                           xFract="0.46411997"
                           y3="7.12388"
                           yFract="0.98361842"
                           z3="7.6973"
                           zFract="0.40001509"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.40786"
                           xFract="0.74668168"
                           y3="1.4715"
                           yFract="0.20317503"
                           z3="7.43995"
                           zFract="0.38664107"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.90384"
                           xFract="0.53901651"
                           y3="3.60508"
                           yFract="0.4977657"
                           z3="4.01233"
                           zFract="0.20851371"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.61413"
                           xFract="0.77516208"
                           y3="5.5696"
                           yFract="0.76901368"
                           z3="3.67587"
                           zFract="0.19102847"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.67289"
                           xFract="0.50712845"
                           y3="5.34386"
                           yFract="0.73784498"
                           z3="5.94391"
                           zFract="0.30889451"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.61562"
                           xFract="0.77536781"
                           y3="3.58069"
                           yFract="0.49439809"
                           z3="5.86157"
                           zFract="0.30461544"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.07806"
                           xFract="0.56307166"
                           y3="3.62204"
                           yFract="0.50010742"
                           z3="7.7608"
                           zFract="0.40331507"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.69126"
                           xFract="0.78581169"
                           y3="5.75321"
                           yFract="0.79436533"
                           z3="7.69409"
                           zFract="0.39984827"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a20" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s4s5;s5;;s7;s7s9;s2s3;s11;s11s12;s2s3s6s11s12s13;;s13s14;s8;s6s10;;s10s17s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s4s6;s15s23s24s25;s10s18s25;;s8;s19s27;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s31s32s33;s16s18s26s34;s15s28s35;s8s18s20s28s29s35;s15s19s30s35s37;s20s30s37s38;s19s28s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.85">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0819"
                           xFract="0.01130821"
                           y3="0.17672"
                           yFract="0.02440033"
                           z3="3.75051"
                           zFract="0.19490738"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.83531"
                           xFract="0.25340751"
                           y3="1.91879"
                           yFract="0.26493388"
                           z3="3.57702"
                           zFract="0.18589141"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09586"
                           xFract="0.01323572"
                           y3="1.4485"
                           yFract="0.19999934"
                           z3="5.92197"
                           zFract="0.30775433"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.79701"
                           xFract="0.2481193"
                           y3="7.1380"
                           yFract="0.98556801"
                           z3="5.84333"
                           zFract="0.30366754"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.5833"
                           xFract="0.08053822"
                           y3="0.02856"
                           yFract="0.00394338"
                           z3="7.82731"
                           zFract="0.40677148"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.84391"
                           xFract="0.25459495"
                           y3="2.06703"
                           yFract="0.28540188"
                           z3="7.62675"
                           zFract="0.39634873"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.20906"
                           xFract="0.99537951"
                           y3="3.48847"
                           yFract="0.48166496"
                           z3="3.92726"
                           zFract="0.20409277"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.84013"
                           xFract="0.25407303"
                           y3="5.28543"
                           yFract="0.72977735"
                           z3="3.70278"
                           zFract="0.19242694"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.12431"
                           xFract="0.01716391"
                           y3="5.50288"
                           yFract="0.75980142"
                           z3="6.07603"
                           zFract="0.31576055"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="2.02515"
                           xFract="0.27961937"
                           y3="3.46315"
                           yFract="0.47816894"
                           z3="5.77789"
                           zFract="0.30026674"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.1431"
                           xFract="0.98627219"
                           y3="3.50016"
                           yFract="0.48327903"
                           z3="7.57069"
                           zFract="0.39343539"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.05991"
                           xFract="0.2844188"
                           y3="4.76783"
                           yFract="0.65831056"
                           z3="7.71124"
                           zFract="0.40073953"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.48217"
                           xFract="0.48079509"
                           y3="0.0479"
                           yFract="0.00661372"
                           z3="3.88756"
                           zFract="0.20202963"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.2973"
                           xFract="0.73141629"
                           y3="1.70132"
                           yFract="0.23490706"
                           z3="3.74767"
                           zFract="0.19475979"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.49811"
                           xFract="0.48299598"
                           y3="1.51099"
                           yFract="0.20862754"
                           z3="5.77501"
                           zFract="0.30011707"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.38576"
                           xFract="0.74363026"
                           y3="7.13372"
                           yFract="0.98497706"
                           z3="5.41674"
                           zFract="0.28149841"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.36365"
                           xFract="0.46443063"
                           y3="7.1315"
                           yFract="0.98467054"
                           z3="7.69263"
                           zFract="0.3997724"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.41445"
                           xFract="0.74759159"
                           y3="1.49735"
                           yFract="0.20674422"
                           z3="7.42474"
                           zFract="0.38585063"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.91327"
                           xFract="0.54031854"
                           y3="3.61856"
                           yFract="0.49962693"
                           z3="4.01351"
                           zFract="0.20857503"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.62144"
                           xFract="0.7761714"
                           y3="5.58476"
                           yFract="0.77110687"
                           z3="3.67603"
                           zFract="0.19103679"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.68021"
                           xFract="0.50813915"
                           y3="5.34672"
                           yFract="0.73823987"
                           z3="5.94764"
                           zFract="0.30908835"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.61872"
                           xFract="0.77579584"
                           y3="3.59354"
                           yFract="0.49617233"
                           z3="5.87503"
                           zFract="0.30531494"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.07302"
                           xFract="0.56237577"
                           y3="3.60527"
                           yFract="0.49779193"
                           z3="7.75799"
                           zFract="0.40316904"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.68241"
                           xFract="0.78458974"
                           y3="5.71839"
                           yFract="0.78955762"
                           z3="7.68617"
                           zFract="0.39943669"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s4s5;s5;;s7;s7s9;s2s3;s11;s11s12;s2s3s6s11s12s13;;s13s14;s8;s10;;s17s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s4s6;s15s23s24s25;s10s18s25;;s8;s19s27;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s31s32s33;s16s18s26s34;s15s28s35;s8s18s20s28s29s35;s15s19s30s35s37;s20s30s37s38;s19s37s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.86">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.08917"
                           xFract="0.01231201"
                           y3="0.17827"
                           yFract="0.02461435"
                           z3="3.75831"
                           zFract="0.19531274"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.83978"
                           xFract="0.2540247"
                           y3="1.91385"
                           yFract="0.2642518"
                           z3="3.55599"
                           zFract="0.18479852"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09269"
                           xFract="0.01279802"
                           y3="1.46068"
                           yFract="0.20168107"
                           z3="5.92189"
                           zFract="0.30775017"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.79581"
                           xFract="0.24795361"
                           y3="7.13405"
                           yFract="0.98502262"
                           z3="5.85269"
                           zFract="0.30415397"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.58378"
                           xFract="0.0806045"
                           y3="0.03681"
                           yFract="0.00508248"
                           z3="7.83625"
                           zFract="0.40723608"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.84347"
                           xFract="0.25453419"
                           y3="2.05764"
                           yFract="0.28410538"
                           z3="7.61197"
                           zFract="0.39558064"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.19832"
                           xFract="0.9938966"
                           y3="3.48385"
                           yFract="0.48102706"
                           z3="3.94751"
                           zFract="0.20514513"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.83087"
                           xFract="0.25279447"
                           y3="5.28499"
                           yFract="0.7297166"
                           z3="3.70914"
                           zFract="0.19275746"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.13043"
                           xFract="0.01800892"
                           y3="5.50003"
                           yFract="0.75940791"
                           z3="6.0695"
                           zFract="0.3154212"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="2.02372"
                           xFract="0.27942193"
                           y3="3.47967"
                           yFract="0.48044991"
                           z3="5.79519"
                           zFract="0.30116579"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.1517"
                           xFract="0.98745962"
                           y3="3.48791"
                           yFract="0.48158763"
                           z3="7.57585"
                           zFract="0.39370355"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.0641"
                           xFract="0.28499733"
                           y3="4.7880"
                           yFract="0.6610955"
                           z3="7.69625"
                           zFract="0.39996052"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.47087"
                           xFract="0.47923486"
                           y3="0.04504"
                           yFract="0.00621883"
                           z3="3.88163"
                           zFract="0.20172146"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.29396"
                           xFract="0.73095512"
                           y3="1.69115"
                           yFract="0.23350285"
                           z3="3.74315"
                           zFract="0.1945249"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.48942"
                           xFract="0.48179613"
                           y3="1.50687"
                           yFract="0.20805868"
                           z3="5.77444"
                           zFract="0.30008745"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.39007"
                           xFract="0.74422536"
                           y3="7.11406"
                           yFract="0.98226254"
                           z3="5.40602"
                           zFract="0.28094132"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.3662"
                           xFract="0.46478272"
                           y3="7.13898"
                           yFract="0.98570333"
                           z3="7.68802"
                           zFract="0.39953283"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.42106"
                           xFract="0.74850425"
                           y3="1.52283"
                           yFract="0.21026233"
                           z3="7.40969"
                           zFract="0.38506851"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.9219"
                           xFract="0.54151011"
                           y3="3.63257"
                           yFract="0.50156133"
                           z3="4.01418"
                           zFract="0.20860985"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.62825"
                           xFract="0.77711168"
                           y3="5.59863"
                           yFract="0.77302195"
                           z3="3.67619"
                           zFract="0.1910451"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.68786"
                           xFract="0.50919541"
                           y3="5.34978"
                           yFract="0.73866238"
                           z3="5.95061"
                           zFract="0.3092427"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.62101"
                           xFract="0.77611203"
                           y3="3.60631"
                           yFract="0.49793553"
                           z3="5.88722"
                           zFract="0.30594843"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.06852"
                           xFract="0.56175444"
                           y3="3.58797"
                           yFract="0.49540326"
                           z3="7.75484"
                           zFract="0.40300534"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.67266"
                           xFract="0.78324352"
                           y3="5.68375"
                           yFract="0.78477476"
                           z3="7.6781"
                           zFract="0.3990173"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s4s5;s5;;s7;s7s9;s2s3;s11;s11s12;s2s3s6s11s12s13;;s13s14;s8;s10;;s17s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s4s6;s15s23s24s25;s10s18s25;;s8s20;s19s27;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s31s32s33;s16s18s26s34;s15s28s35;s8s18s20s28s29s35;s15s19s30s35s37;s20s30s37s38;s19s37s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.87">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.09667"
                           xFract="0.01334756"
                           y3="0.17909"
                           yFract="0.02472757"
                           z3="3.76604"
                           zFract="0.19571445"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.8446"
                           xFract="0.25469022"
                           y3="1.90899"
                           yFract="0.26358076"
                           z3="3.53627"
                           zFract="0.18377371"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08883"
                           xFract="0.01226506"
                           y3="1.47437"
                           yFract="0.2035713"
                           z3="5.9209"
                           zFract="0.30769872"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.79559"
                           xFract="0.24792324"
                           y3="7.12923"
                           yFract="0.98435711"
                           z3="5.8605"
                           zFract="0.30455984"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.58342"
                           xFract="0.08055479"
                           y3="0.04419"
                           yFract="0.00610146"
                           z3="7.84577"
                           zFract="0.40773082"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.84406"
                           xFract="0.25461566"
                           y3="2.04798"
                           yFract="0.28277159"
                           z3="7.59808"
                           zFract="0.3948588"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.18758"
                           xFract="0.99241369"
                           y3="3.47951"
                           yFract="0.48042782"
                           z3="3.9673"
                           zFract="0.20617358"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.82158"
                           xFract="0.25151177"
                           y3="5.28476"
                           yFract="0.72968484"
                           z3="3.71606"
                           zFract="0.19311708"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.1365"
                           xFract="0.01884702"
                           y3="5.49645"
                           yFract="0.75891361"
                           z3="6.06176"
                           zFract="0.31501897"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="2.02157"
                           xFract="0.27912507"
                           y3="3.4964"
                           yFract="0.48275988"
                           z3="5.81025"
                           zFract="0.30194843"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.16043"
                           xFract="0.988665"
                           y3="3.47579"
                           yFract="0.47991418"
                           z3="7.58165"
                           zFract="0.39400497"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.06722"
                           xFract="0.28542812"
                           y3="4.8095"
                           yFract="0.66406407"
                           z3="7.68214"
                           zFract="0.39922725"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.45936"
                           xFract="0.47764564"
                           y3="0.04103"
                           yFract="0.00566515"
                           z3="3.87463"
                           zFract="0.20135768"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.29146"
                           xFract="0.73060994"
                           y3="1.6814"
                           yFract="0.23215663"
                           z3="3.73863"
                           zFract="0.19429"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.48191"
                           xFract="0.48075919"
                           y3="1.50423"
                           yFract="0.20769417"
                           z3="5.77386"
                           zFract="0.30005731"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.39476"
                           xFract="0.74487292"
                           y3="7.09487"
                           yFract="0.97961291"
                           z3="5.39708"
                           zFract="0.28047672"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.36909"
                           xFract="0.46518175"
                           y3="7.14629"
                           yFract="0.98671264"
                           z3="7.68354"
                           zFract="0.39930001"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.4276"
                           xFract="0.74940725"
                           y3="1.54767"
                           yFract="0.21369208"
                           z3="7.3949"
                           zFract="0.3842999"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.92974"
                           xFract="0.54259261"
                           y3="3.64699"
                           yFract="0.50355235"
                           z3="4.01436"
                           zFract="0.2086192"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.63454"
                           xFract="0.77798016"
                           y3="5.61095"
                           yFract="0.77472301"
                           z3="3.6762"
                           zFract="0.19104562"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.6958"
                           xFract="0.51029172"
                           y3="5.35301"
                           yFract="0.73910836"
                           z3="5.95278"
                           zFract="0.30935547"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.62248"
                           xFract="0.776315"
                           y3="3.61895"
                           yFract="0.49968077"
                           z3="5.89806"
                           zFract="0.30651177"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.06443"
                           xFract="0.56118972"
                           y3="3.57031"
                           yFract="0.49296488"
                           z3="7.75139"
                           zFract="0.40282605"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.66215"
                           xFract="0.78179237"
                           y3="5.6495"
                           yFract="0.78004574"
                           z3="7.6699"
                           zFract="0.39859116"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s4s5;s5;;s7;s7s9;s2s3;s11;s11s12;s2s3s6s11s12s13;;s13s14;s8;s10;;s17s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s4s6;s15s23s24s25;s10s18s25;;s8s20;s19s27;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s31s32s33;s16s18s26s34;s15s28s35;s8s18s20s28s29s35;s15s19s30s35s37;s20s30s37s38;s19s37s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.88">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10437"
                           xFract="0.01441072"
                           y3="0.17922"
                           yFract="0.02474552"
                           z3="3.77363"
                           zFract="0.19610889"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.84969"
                           xFract="0.25539301"
                           y3="1.90432"
                           yFract="0.26293596"
                           z3="3.51806"
                           zFract="0.18282737"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08443"
                           xFract="0.01165754"
                           y3="1.48935"
                           yFract="0.20563964"
                           z3="5.91896"
                           zFract="0.3075979"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.79625"
                           xFract="0.24801437"
                           y3="7.12363"
                           yFract="0.9835839"
                           z3="5.86675"
                           zFract="0.30488464"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.58215"
                           xFract="0.08037944"
                           y3="0.05061"
                           yFract="0.0069879"
                           z3="7.85573"
                           zFract="0.40824842"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.84571"
                           xFract="0.25484348"
                           y3="2.03811"
                           yFract="0.2814088"
                           z3="7.58521"
                           zFract="0.39418997"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.17695"
                           xFract="0.99094597"
                           y3="3.47543"
                           yFract="0.47986448"
                           z3="3.98649"
                           zFract="0.20717085"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81228"
                           xFract="0.25022768"
                           y3="5.2847"
                           yFract="0.72967656"
                           z3="3.72348"
                           zFract="0.19350268"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.14243"
                           xFract="0.0196658"
                           y3="5.49216"
                           yFract="0.75832127"
                           z3="6.05295"
                           zFract="0.31456113"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="2.01876"
                           xFract="0.27873708"
                           y3="3.51313"
                           yFract="0.48506985"
                           z3="5.82283"
                           zFract="0.3026022"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.16926"
                           xFract="0.98988419"
                           y3="3.46391"
                           yFract="0.47827387"
                           z3="7.58803"
                           zFract="0.39433652"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.0693"
                           xFract="0.28571531"
                           y3="4.83226"
                           yFract="0.66720663"
                           z3="7.66913"
                           zFract="0.39855115"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.44776"
                           xFract="0.47604399"
                           y3="0.03591"
                           yFract="0.00495822"
                           z3="3.86668"
                           zFract="0.20094453"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.28973"
                           xFract="0.73037107"
                           y3="1.67214"
                           yFract="0.23087808"
                           z3="3.73418"
                           zFract="0.19405874"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.47568"
                           xFract="0.479899"
                           y3="1.50308"
                           yFract="0.20753538"
                           z3="5.77318"
                           zFract="0.30002197"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.39973"
                           xFract="0.74555914"
                           y3="7.07649"
                           yFract="0.97707512"
                           z3="5.39012"
                           zFract="0.28011502"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.37238"
                           xFract="0.46563601"
                           y3="7.15341"
                           yFract="0.98769573"
                           z3="7.67925"
                           zFract="0.39907706"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.43399"
                           xFract="0.75028954"
                           y3="1.5716"
                           yFract="0.21699617"
                           z3="7.38046"
                           zFract="0.38354948"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.93676"
                           xFract="0.54356189"
                           y3="3.66165"
                           yFract="0.50557651"
                           z3="4.01406"
                           zFract="0.20860361"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.6403"
                           xFract="0.77877547"
                           y3="5.62153"
                           yFract="0.77618383"
                           z3="3.6759"
                           zFract="0.19103003"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.70396"
                           xFract="0.5114184"
                           y3="5.35641"
                           yFract="0.7395778"
                           z3="5.95412"
                           zFract="0.3094251"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.62313"
                           xFract="0.77640475"
                           y3="3.63145"
                           yFract="0.50140669"
                           z3="5.90748"
                           zFract="0.30700131"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.06057"
                           xFract="0.56065675"
                           y3="3.55244"
                           yFract="0.49049751"
                           z3="7.74768"
                           zFract="0.40263325"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.6510"
                           xFract="0.78025285"
                           y3="5.6158"
                           yFract="0.77539267"
                           z3="7.66161"
                           zFract="0.39816035"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s4s5;s5;;s7;s7s9;s2s3;s11;s11s12;s2s3s6s11s12s13;;s13s14;s8;s10;;s17s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s4s6;s15s23s24s25;s10s18s25;;s8s20;s19s27;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s31s32s33;s16s18s26s34;s15s28s35;s8s18s20s28s29s35;s15s19s30s35s37;s10s20s30s37s38;s19s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.89">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.11226"
                           xFract="0.01550012"
                           y3="0.17869"
                           yFract="0.02467234"
                           z3="3.78105"
                           zFract="0.19649449"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.85496"
                           xFract="0.25612066"
                           y3="1.89995"
                           yFract="0.26233258"
                           z3="3.50154"
                           zFract="0.18196885"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.07963"
                           xFract="0.01099479"
                           y3="1.50538"
                           yFract="0.20785295"
                           z3="5.91603"
                           zFract="0.30744563"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.79767"
                           xFract="0.24821043"
                           y3="7.11737"
                           yFract="0.98271956"
                           z3="5.87144"
                           zFract="0.30512837"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.57996"
                           xFract="0.08007706"
                           y3="0.05602"
                           yFract="0.00773487"
                           z3="7.86599"
                           zFract="0.40878161"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.84845"
                           xFract="0.2552218"
                           y3="2.02807"
                           yFract="0.28002254"
                           z3="7.57344"
                           zFract="0.39357831"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.16655"
                           xFract="0.98951001"
                           y3="3.4716"
                           yFract="0.47933566"
                           z3="4.00497"
                           zFract="0.20813122"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.80303"
                           xFract="0.2489505"
                           y3="5.28478"
                           yFract="0.72968761"
                           z3="3.73136"
                           zFract="0.19391219"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.14812"
                           xFract="0.02045143"
                           y3="5.48718"
                           yFract="0.75763366"
                           z3="6.04318"
                           zFract="0.3140534"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="2.01536"
                           xFract="0.27826763"
                           y3="3.52968"
                           yFract="0.48735496"
                           z3="5.83275"
                           zFract="0.30311772"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.17817"
                           xFract="0.99111442"
                           y3="3.4524"
                           yFract="0.47668465"
                           z3="7.59494"
                           zFract="0.39469562"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.07042"
                           xFract="0.28586995"
                           y3="4.8562"
                           yFract="0.6705121"
                           z3="7.65745"
                           zFract="0.39794416"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.43621"
                           xFract="0.47444924"
                           y3="0.02972"
                           yFract="0.00410354"
                           z3="3.85793"
                           zFract="0.20048981"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.28872"
                           xFract="0.73023162"
                           y3="1.66344"
                           yFract="0.22967684"
                           z3="3.72986"
                           zFract="0.19383424"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.47078"
                           xFract="0.47922244"
                           y3="1.50341"
                           yFract="0.20758095"
                           z3="5.77229"
                           zFract="0.29997572"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.40492"
                           xFract="0.74627575"
                           y3="7.05921"
                           yFract="0.97468921"
                           z3="5.38531"
                           zFract="0.27986505"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.37608"
                           xFract="0.46614688"
                           y3="7.16031"
                           yFract="0.98864843"
                           z3="7.67521"
                           zFract="0.39886711"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.44015"
                           xFract="0.75114007"
                           y3="1.59438"
                           yFract="0.22014149"
                           z3="7.36646"
                           zFract="0.38282192"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.94299"
                           xFract="0.54442208"
                           y3="3.67643"
                           yFract="0.50761723"
                           z3="4.01329"
                           zFract="0.2085636"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.64552"
                           xFract="0.77949621"
                           y3="5.63017"
                           yFract="0.77737678"
                           z3="3.67514"
                           zFract="0.19099054"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.7123"
                           xFract="0.51256993"
                           y3="5.35995"
                           yFract="0.74006658"
                           z3="5.95461"
                           zFract="0.30945057"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.62297"
                           xFract="0.77638265"
                           y3="3.64376"
                           yFract="0.50310638"
                           z3="5.91546"
                           zFract="0.30741601"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.05677"
                           xFract="0.56013208"
                           y3="3.53453"
                           yFract="0.48802462"
                           z3="7.74376"
                           zFract="0.40242954"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.63937"
                           xFract="0.77864706"
                           y3="5.58283"
                           yFract="0.77084039"
                           z3="7.65327"
                           zFract="0.39772693"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a40" 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"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s4s5;s5;;s7;s7s9;s2s3;s11;s11s12;s2s3s6s11s12s13;;s13s14;s8;s10;;s17s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s4s6;s15s23s24s25;s10s18s25;;s8s20;s19s27;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s31s32s33;s18s26s34;s15s28s35;s8s18s20s28s29s35;s15s19s30s35s37;s10s20s30s37s38;s19s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.90">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12031"
                           xFract="0.01661161"
                           y3="0.17755"
                           yFract="0.02451493"
                           z3="3.78827"
                           zFract="0.1968697"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.86034"
                           xFract="0.25686349"
                           y3="1.89595"
                           yFract="0.26178029"
                           z3="3.48682"
                           zFract="0.18120388"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.07458"
                           xFract="0.01029752"
                           y3="1.52223"
                           yFract="0.21017949"
                           z3="5.91209"
                           zFract="0.30724088"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.79974"
                           xFract="0.24849624"
                           y3="7.11056"
                           yFract="0.98177928"
                           z3="5.87462"
                           zFract="0.30529363"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.57684"
                           xFract="0.07964627"
                           y3="0.06041"
                           yFract="0.00834101"
                           z3="7.8764"
                           zFract="0.4093226"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.85226"
                           xFract="0.25574786"
                           y3="2.01791"
                           yFract="0.27861972"
                           z3="7.56283"
                           zFract="0.39302692"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.15648"
                           xFract="0.98811961"
                           y3="3.4680"
                           yFract="0.47883859"
                           z3="4.02262"
                           zFract="0.20904846"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.79385"
                           xFract="0.24768299"
                           y3="5.28499"
                           yFract="0.7297166"
                           z3="3.73963"
                           zFract="0.19434197"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.1535"
                           xFract="0.02119427"
                           y3="5.48155"
                           yFract="0.75685631"
                           z3="6.03259"
                           zFract="0.31350305"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="2.01141"
                           xFract="0.27772224"
                           y3="3.54587"
                           yFract="0.48959037"
                           z3="5.83991"
                           zFract="0.30348981"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.18712"
                           xFract="0.99235018"
                           y3="3.44136"
                           yFract="0.47516032"
                           z3="7.60232"
                           zFract="0.39507915"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.07062"
                           xFract="0.28589757"
                           y3="4.88127"
                           yFract="0.6739736"
                           z3="7.64723"
                           zFract="0.39741304"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.42483"
                           xFract="0.47287796"
                           y3="0.02255"
                           yFract="0.00311356"
                           z3="3.8485"
                           zFract="0.19999975"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.28836"
                           xFract="0.73018191"
                           y3="1.65535"
                           yFract="0.22855982"
                           z3="3.72572"
                           zFract="0.19361909"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.46724"
                           xFract="0.47873366"
                           y3="1.5052"
                           yFract="0.2078281"
                           z3="5.77108"
                           zFract="0.29991284"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41026"
                           xFract="0.74701306"
                           y3="7.04332"
                           yFract="0.97249522"
                           z3="5.38276"
                           zFract="0.27973253"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.38023"
                           xFract="0.46671989"
                           y3="7.16698"
                           yFract="0.98956938"
                           z3="7.67146"
                           zFract="0.39867223"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.44603"
                           xFract="0.75195194"
                           y3="1.6158"
                           yFract="0.22309902"
                           z3="7.35298"
                           zFract="0.38212139"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.94844"
                           xFract="0.54517458"
                           y3="3.69121"
                           yFract="0.50965796"
                           z3="4.01207"
                           zFract="0.20850019"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.65021"
                           xFract="0.78014377"
                           y3="5.63674"
                           yFract="0.77828392"
                           z3="3.67379"
                           zFract="0.19092038"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.72072"
                           xFract="0.51373251"
                           y3="5.36361"
                           yFract="0.74057193"
                           z3="5.95426"
                           zFract="0.30943238"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.62204"
                           xFract="0.77625425"
                           y3="3.65585"
                           yFract="0.50477568"
                           z3="5.92198"
                           zFract="0.30775485"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.05283"
                           xFract="0.55958807"
                           y3="3.51674"
                           yFract="0.48556829"
                           z3="7.73967"
                           zFract="0.40221699"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.62739"
                           xFract="0.77699294"
                           y3="5.55074"
                           yFract="0.76640961"
                           z3="7.64493"
                           zFract="0.39729352"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s4s5;s5;;s7;s7s9;s2s3;s11;s11s12;s2s3s6s11s12s13;;s13s14;s8;s10s17;;s17s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s4s6;s15s23s24s25;s10s18s25;;s8s20;s19s27;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s31s32s33;s18s26s34;s15s28s35;s8s18s20s28s29s35;s15s19s30s35s37;s10s20s30s37s38;s19s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.91">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12848"
                           xFract="0.01773967"
                           y3="0.17583"
                           yFract="0.02427745"
                           z3="3.79527"
                           zFract="0.19723348"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.86574"
                           xFract="0.25760909"
                           y3="1.8924"
                           yFract="0.26129012"
                           z3="3.47402"
                           zFract="0.18053869"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.06945"
                           xFract="0.0095892"
                           y3="1.53967"
                           yFract="0.21258749"
                           z3="5.90714"
                           zFract="0.30698364"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.80233"
                           xFract="0.24885385"
                           y3="7.10333"
                           yFract="0.98078101"
                           z3="5.87637"
                           zFract="0.30538457"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.57281"
                           xFract="0.07908983"
                           y3="0.06379"
                           yFract="0.0088077"
                           z3="7.8868"
                           zFract="0.40986307"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.85713"
                           xFract="0.25642028"
                           y3="2.00768"
                           yFract="0.27720723"
                           z3="7.55337"
                           zFract="0.3925353"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.14681"
                           xFract="0.98678444"
                           y3="3.4646"
                           yFract="0.47836914"
                           z3="4.03935"
                           zFract="0.20991789"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.78478"
                           xFract="0.24643066"
                           y3="5.28527"
                           yFract="0.72975526"
                           z3="3.74821"
                           zFract="0.19478786"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.15848"
                           xFract="0.02188187"
                           y3="5.47532"
                           yFract="0.75599611"
                           z3="6.02128"
                           zFract="0.31291529"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="2.00697"
                           xFract="0.2771092"
                           y3="3.56155"
                           yFract="0.49175536"
                           z3="5.84431"
                           zFract="0.30371847"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.19611"
                           xFract="0.99359146"
                           y3="3.4309"
                           yFract="0.47371607"
                           z3="7.61009"
                           zFract="0.39548294"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.06999"
                           xFract="0.28581058"
                           y3="4.90737"
                           yFract="0.67757732"
                           z3="7.63857"
                           zFract="0.396963"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.41373"
                           xFract="0.47134535"
                           y3="0.01446"
                           yFract="0.00199654"
                           z3="3.83855"
                           zFract="0.19948267"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.28861"
                           xFract="0.73021643"
                           y3="1.64789"
                           yFract="0.22752979"
                           z3="3.72184"
                           zFract="0.19341745"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.46507"
                           xFract="0.47843404"
                           y3="1.50837"
                           yFract="0.20826579"
                           z3="5.76946"
                           zFract="0.29982865"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41569"
                           xFract="0.7477628"
                           y3="7.02901"
                           yFract="0.97051939"
                           z3="5.38254"
                           zFract="0.2797211"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.38486"
                           xFract="0.46735917"
                           y3="7.17341"
                           yFract="0.99045719"
                           z3="7.66803"
                           zFract="0.39849398"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.45159"
                           xFract="0.75271963"
                           y3="1.63567"
                           yFract="0.22584254"
                           z3="7.34007"
                           zFract="0.38145048"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.95313"
                           xFract="0.54582215"
                           y3="3.70589"
                           yFract="0.51168488"
                           z3="4.0104"
                           zFract="0.20841341"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.65438"
                           xFract="0.78071954"
                           y3="5.64116"
                           yFract="0.77889421"
                           z3="3.67174"
                           zFract="0.19081385"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.72915"
                           xFract="0.51489646"
                           y3="5.36734"
                           yFract="0.74108695"
                           z3="5.95306"
                           zFract="0.30937002"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.6204"
                           xFract="0.7760278"
                           y3="3.66769"
                           yFract="0.50641047"
                           z3="5.92704"
                           zFract="0.3080178"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.04855"
                           xFract="0.55899711"
                           y3="3.49924"
                           yFract="0.48315201"
                           z3="7.73544"
                           zFract="0.40199716"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.61518"
                           xFract="0.77530706"
                           y3="5.51964"
                           yFract="0.76211553"
                           z3="7.63663"
                           zFract="0.39686218"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
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                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s4s5;s5;;s7;s7s9;s2s3;s11;s11s12;s2s3s6s11s12s13;;s13s14;s8;s10s17;;s17s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s4s6;s15s23s24s25;s10s18s25;;s8s20;s19s27;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s31s32s33;s18s26s34;s15s28s35;s8s18s20s28s29s35;s15s19s30s35s37;s10s20s30s37s38;s19s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.92">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13675"
                           xFract="0.01888154"
                           y3="0.17358"
                           yFract="0.02396678"
                           z3="3.80203"
                           zFract="0.19758479"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.87111"
                           xFract="0.25835054"
                           y3="1.88934"
                           yFract="0.26086762"
                           z3="3.4632"
                           zFract="0.17997639"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.06442"
                           xFract="0.00889469"
                           y3="1.55751"
                           yFract="0.21505072"
                           z3="5.90117"
                           zFract="0.30667339"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.80534"
                           xFract="0.24926945"
                           y3="7.09581"
                           yFract="0.9797427"
                           z3="5.87677"
                           zFract="0.30540536"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.56791"
                           xFract="0.07841327"
                           y3="0.06617"
                           yFract="0.00913632"
                           z3="7.89705"
                           zFract="0.41039575"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.86301"
                           xFract="0.25723215"
                           y3="1.99743"
                           yFract="0.27579198"
                           z3="7.54503"
                           zFract="0.39210189"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.13763"
                           xFract="0.98551693"
                           y3="3.46138"
                           yFract="0.47792455"
                           z3="4.05507"
                           zFract="0.21073483"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.77581"
                           xFract="0.24519215"
                           y3="5.2856"
                           yFract="0.72980083"
                           z3="3.75706"
                           zFract="0.19524778"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.16298"
                           xFract="0.0225032"
                           y3="5.46853"
                           yFract="0.7550586"
                           z3="6.00937"
                           zFract="0.31229635"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="2.0021"
                           xFract="0.27643678"
                           y3="3.5766"
                           yFract="0.49383337"
                           z3="5.84599"
                           zFract="0.30380578"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.20511"
                           xFract="0.99483412"
                           y3="3.42111"
                           yFract="0.47236433"
                           z3="7.61817"
                           zFract="0.39590285"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.0686"
                           xFract="0.28561866"
                           y3="4.93442"
                           yFract="0.68131221"
                           z3="7.63152"
                           zFract="0.39659662"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.40304"
                           xFract="0.46986934"
                           y3="0.00553"
                           yFract="0.00076355"
                           z3="3.82822"
                           zFract="0.19894583"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.28938"
                           xFract="0.73032274"
                           y3="1.64108"
                           yFract="0.22658951"
                           z3="3.71825"
                           zFract="0.19323089"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.46425"
                           xFract="0.47832082"
                           y3="1.51287"
                           yFract="0.20888712"
                           z3="5.76734"
                           zFract="0.29971848"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4212"
                           xFract="0.74852358"
                           y3="7.01647"
                           yFract="0.96878795"
                           z3="5.38468"
                           zFract="0.27983231"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.38996"
                           xFract="0.46806334"
                           y3="7.17961"
                           yFract="0.99131325"
                           z3="7.66492"
                           zFract="0.39833236"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.4568"
                           xFract="0.75343899"
                           y3="1.65382"
                           yFract="0.22834857"
                           z3="7.32781"
                           zFract="0.38081335"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.95708"
                           xFract="0.54636754"
                           y3="3.72038"
                           yFract="0.51368556"
                           z3="4.00831"
                           zFract="0.20830479"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.65803"
                           xFract="0.78122351"
                           y3="5.64338"
                           yFract="0.77920073"
                           z3="3.66891"
                           zFract="0.19066678"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.73749"
                           xFract="0.516048"
                           y3="5.37111"
                           yFract="0.74160748"
                           z3="5.95105"
                           zFract="0.30926556"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.61811"
                           xFract="0.77571162"
                           y3="3.67921"
                           yFract="0.50800108"
                           z3="5.93066"
                           zFract="0.30820593"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.04376"
                           xFract="0.55833574"
                           y3="3.48215"
                           yFract="0.48079233"
                           z3="7.73109"
                           zFract="0.4017711"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.60287"
                           xFract="0.77360738"
                           y3="5.48966"
                           yFract="0.75797609"
                           z3="7.62846"
                           zFract="0.3964376"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s4s5;s5;;s7;s7s9;s2s3;s11;s11s12;s2s3s6s11s12s13;;s13s14;s8;s10s17;;s17s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s4s6;s15s23s24s25;s10s18s25;;s8s20;s19s27;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s31s32s33;s18s26s34;s15s28s35;s8s18s20s28s29s35;s15s19s30s35s37;s10s20s30s37s38;s19s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.93">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.1451"
                           xFract="0.02003445"
                           y3="0.17082"
                           yFract="0.0235857"
                           z3="3.80855"
                           zFract="0.19792362"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.87636"
                           xFract="0.25907543"
                           y3="1.88681"
                           yFract="0.26051829"
                           z3="3.45444"
                           zFract="0.17952115"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.05962"
                           xFract="0.00823194"
                           y3="1.57555"
                           yFract="0.21754156"
                           z3="5.89419"
                           zFract="0.30631065"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.80867"
                           xFract="0.24972924"
                           y3="7.08812"
                           yFract="0.97868091"
                           z3="5.87591"
                           zFract="0.30536067"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.56218"
                           xFract="0.07762211"
                           y3="0.0676"
                           yFract="0.00933376"
                           z3="7.9070"
                           zFract="0.41091283"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.86983"
                           xFract="0.25817381"
                           y3="1.98722"
                           yFract="0.27438225"
                           z3="7.53777"
                           zFract="0.3917246"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.12899"
                           xFract="0.98432397"
                           y3="3.45836"
                           yFract="0.47750757"
                           z3="4.06969"
                           zFract="0.2114946"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.76696"
                           xFract="0.2439702"
                           y3="5.28594"
                           yFract="0.72984777"
                           z3="3.76611"
                           zFract="0.19571809"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.16694"
                           xFract="0.02304998"
                           y3="5.46122"
                           yFract="0.75404928"
                           z3="5.99695"
                           zFract="0.3116509"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.99683"
                           xFract="0.27570913"
                           y3="3.59092"
                           yFract="0.49581058"
                           z3="5.84509"
                           zFract="0.30375901"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.2141"
                           xFract="0.9960754"
                           y3="3.41205"
                           yFract="0.47111339"
                           z3="7.6265"
                           zFract="0.39633574"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.06653"
                           xFract="0.28533285"
                           y3="4.96231"
                           yFract="0.68516307"
                           z3="7.62606"
                           zFract="0.39631287"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.39285"
                           xFract="0.46846238"
                           y3="7.23837"
                           yFract="0.99942644"
                           z3="3.81764"
                           zFract="0.19839601"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.29063"
                           xFract="0.73049534"
                           y3="1.63491"
                           yFract="0.2257376"
                           z3="3.71499"
                           zFract="0.19306147"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.46476"
                           xFract="0.47839123"
                           y3="1.51861"
                           yFract="0.20967966"
                           z3="5.76462"
                           zFract="0.29957712"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42675"
                           xFract="0.74928989"
                           y3="7.0058"
                           yFract="0.96731471"
                           z3="5.38914"
                           zFract="0.28006409"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.39558"
                           xFract="0.46883932"
                           y3="7.18557"
                           yFract="0.99213617"
                           z3="7.66215"
                           zFract="0.39818841"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.46166"
                           xFract="0.75411003"
                           y3="1.6701"
                           yFract="0.23059641"
                           z3="7.31624"
                           zFract="0.38021208"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.96031"
                           xFract="0.54681351"
                           y3="3.73459"
                           yFract="0.51564758"
                           z3="4.00577"
                           zFract="0.20817279"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.66117"
                           xFract="0.78165706"
                           y3="5.64344"
                           yFract="0.77920902"
                           z3="3.66528"
                           zFract="0.19047813"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.74563"
                           xFract="0.51717191"
                           y3="5.37489"
                           yFract="0.7421294"
                           z3="5.94825"
                           zFract="0.30912005"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.61521"
                           xFract="0.7753112"
                           y3="3.69038"
                           yFract="0.50954336"
                           z3="5.93286"
                           zFract="0.30832026"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.03827"
                           xFract="0.55757772"
                           y3="3.46559"
                           yFract="0.47850584"
                           z3="7.72666"
                           zFract="0.40154088"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.59057"
                           xFract="0.77190907"
                           y3="5.46089"
                           yFract="0.75400371"
                           z3="7.6205"
                           zFract="0.39602393"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s4s5;s5;;s7;s7s9;s2s3;s11;s11s12;s2s3s6s11s12s13;;s13s14;s8;s10s17;;s17s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s8s16;s15s23s24;s10s18;s25;s8s20;s19s27;s2s12s14s22s23;s31;s12s14s31s32;s22s23s31s32s33;s26s34;s15s28s35;s8s18s20s28s29s35;s15s19s30s35s37;s10s20s30s37s38;s19s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.94">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.15348"
                           xFract="0.02119151"
                           y3="0.1676"
                           yFract="0.0231411"
                           z3="3.81483"
                           zFract="0.19824998"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.88145"
                           xFract="0.25977822"
                           y3="1.88485"
                           yFract="0.26024767"
                           z3="3.44776"
                           zFract="0.179174"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.05521"
                           xFract="0.00762303"
                           y3="1.59363"
                           yFract="0.22003793"
                           z3="5.88623"
                           zFract="0.30589698"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.81223"
                           xFract="0.25022078"
                           y3="7.0804"
                           yFract="0.97761499"
                           z3="5.87392"
                           zFract="0.30525725"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.55567"
                           xFract="0.07672325"
                           y3="0.06812"
                           yFract="0.00940556"
                           z3="7.91652"
                           zFract="0.41140757"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.87752"
                           xFract="0.25923559"
                           y3="1.97708"
                           yFract="0.27298218"
                           z3="7.53152"
                           zFract="0.3913998"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.12095"
                           xFract="0.98321386"
                           y3="3.4555"
                           yFract="0.47711268"
                           z3="4.08313"
                           zFract="0.21219306"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.75823"
                           xFract="0.24276482"
                           y3="5.28626"
                           yFract="0.72989195"
                           z3="3.7753"
                           zFract="0.19619568"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.1703"
                           xFract="0.0235139"
                           y3="5.45343"
                           yFract="0.75297369"
                           z3="5.9841"
                           zFract="0.31098311"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.99123"
                           xFract="0.27493592"
                           y3="3.60445"
                           yFract="0.49767871"
                           z3="5.84176"
                           zFract="0.30358595"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.22306"
                           xFract="0.99731254"
                           y3="3.40376"
                           yFract="0.46996876"
                           z3="7.6350"
                           zFract="0.39677747"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.06385"
                           xFract="0.28496281"
                           y3="4.99094"
                           yFract="0.68911611"
                           z3="7.62213"
                           zFract="0.39610864"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.38327"
                           xFract="0.46713963"
                           y3="7.22802"
                           yFract="0.99799738"
                           z3="3.80693"
                           zFract="0.19783943"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.29228"
                           xFract="0.73072316"
                           y3="1.62938"
                           yFract="0.22497406"
                           z3="3.71211"
                           zFract="0.1929118"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.46654"
                           xFract="0.47863701"
                           y3="1.5255"
                           yFract="0.21063099"
                           z3="5.76123"
                           zFract="0.29940095"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43236"
                           xFract="0.75006448"
                           y3="6.99706"
                           yFract="0.96610795"
                           z3="5.39584"
                           zFract="0.28041228"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.40171"
                           xFract="0.46968571"
                           y3="7.19132"
                           yFract="0.99293009"
                           z3="7.65971"
                           zFract="0.39806161"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.46615"
                           xFract="0.75472998"
                           y3="1.6844"
                           yFract="0.23257086"
                           z3="7.30539"
                           zFract="0.37964822"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.96285"
                           xFract="0.54716422"
                           y3="3.74845"
                           yFract="0.51756128"
                           z3="4.0028"
                           zFract="0.20801845"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.66383"
                           xFract="0.78202433"
                           y3="5.64141"
                           yFract="0.77892873"
                           z3="3.66086"
                           zFract="0.19024843"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.75346"
                           xFract="0.51825303"
                           y3="5.37864"
                           yFract="0.74264718"
                           z3="5.94467"
                           zFract="0.308934"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.61178"
                           xFract="0.77483761"
                           y3="3.70111"
                           yFract="0.51102489"
                           z3="5.93368"
                           zFract="0.30836287"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.03192"
                           xFract="0.55670095"
                           y3="3.44967"
                           yFract="0.47630771"
                           z3="7.72215"
                           zFract="0.4013065"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.57839"
                           xFract="0.77022734"
                           y3="5.43342"
                           yFract="0.75021084"
                           z3="7.61283"
                           zFract="0.39562533"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s4s5;s5;;s7;s7s9;s2s3;s11;s11s12;s2s3s6s11s12s13;;s13s14;s8;s10s16s17;;s17s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s8s16;s15s23s24;s10s18;s25;s8s20;s19s27;s2s12s14s22s23;s31;s12s14s31s32;s22s23s31s32s33;s26s34;s15s28s35;s8s18s20s28s29s35;s15s19s30s35s37;s10s20s30s37s38;s19s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.95">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.16186"
                           xFract="0.02234856"
                           y3="0.16394"
                           yFract="0.02263576"
                           z3="3.82086"
                           zFract="0.19856335"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.88634"
                           xFract="0.2604534"
                           y3="1.88348"
                           yFract="0.26005851"
                           z3="3.44318"
                           zFract="0.17893599"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.0513"
                           xFract="0.00708317"
                           y3="1.61163"
                           yFract="0.22252325"
                           z3="5.87731"
                           zFract="0.30543342"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.81596"
                           xFract="0.25073579"
                           y3="7.07276"
                           yFract="0.97656011"
                           z3="5.87088"
                           zFract="0.30509927"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.54843"
                           xFract="0.0757236"
                           y3="0.06779"
                           yFract="0.00936"
                           z3="7.92549"
                           zFract="0.41187372"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.88598"
                           xFract="0.26040369"
                           y3="1.96706"
                           yFract="0.27159869"
                           z3="7.52618"
                           zFract="0.39112229"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.11354"
                           xFract="0.98219074"
                           y3="3.45283"
                           yFract="0.47674402"
                           z3="4.09533"
                           zFract="0.21282707"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.74963"
                           xFract="0.24157738"
                           y3="5.28653"
                           yFract="0.72992923"
                           z3="3.78458"
                           zFract="0.19667794"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.17303"
                           xFract="0.02389084"
                           y3="5.44521"
                           yFract="0.75183872"
                           z3="5.97089"
                           zFract="0.31029661"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.98534"
                           xFract="0.27412267"
                           y3="3.61713"
                           yFract="0.49942948"
                           z3="5.83622"
                           zFract="0.30329805"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.2320"
                           xFract="0.99854692"
                           y3="3.39628"
                           yFract="0.46893597"
                           z3="7.64362"
                           zFract="0.39722544"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.06061"
                           xFract="0.28451545"
                           y3="5.02017"
                           yFract="0.693152"
                           z3="7.61965"
                           zFract="0.39597976"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.3744"
                           xFract="0.46591492"
                           y3="7.21706"
                           yFract="0.9964841"
                           z3="3.79619"
                           zFract="0.19728129"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.2943"
                           xFract="0.73100207"
                           y3="1.62447"
                           yFract="0.22429612"
                           z3="3.70962"
                           zFract="0.1927824"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.46955"
                           xFract="0.47905261"
                           y3="1.53344"
                           yFract="0.21172729"
                           z3="5.7571"
                           zFract="0.29918632"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43803"
                           xFract="0.75084736"
                           y3="6.99026"
                           yFract="0.96516905"
                           z3="5.40465"
                           zFract="0.28087012"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.4084"
                           xFract="0.47060942"
                           y3="7.19687"
                           yFract="0.9936964"
                           z3="7.65756"
                           zFract="0.39794987"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.47029"
                           xFract="0.7553016"
                           y3="1.69663"
                           yFract="0.23425949"
                           z3="7.2953"
                           zFract="0.37912386"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.96471"
                           xFract="0.54742104"
                           y3="3.76189"
                           yFract="0.51941699"
                           z3="3.99939"
                           zFract="0.20784124"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.66601"
                           xFract="0.78232533"
                           y3="5.63738"
                           yFract="0.77837229"
                           z3="3.65571"
                           zFract="0.18998079"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.76087"
                           xFract="0.51927615"
                           y3="5.38235"
                           yFract="0.74315943"
                           z3="5.94034"
                           zFract="0.30870898"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.60788"
                           xFract="0.77429913"
                           y3="3.71132"
                           yFract="0.51243462"
                           z3="5.93313"
                           zFract="0.30833429"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.02456"
                           xFract="0.55568473"
                           y3="3.43449"
                           yFract="0.47421175"
                           z3="7.71759"
                           zFract="0.40106953"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.5664"
                           xFract="0.76857184"
                           y3="5.40732"
                           yFract="0.74660712"
                           z3="7.60558"
                           zFract="0.39524857"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s4s5;s5;;s7;s7s9;s2s3;s11;s11s12;s2s3s6s11s12s13;;s13s14;s8;s10s16s17;;s17s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s8s16;s15s23s24;s10s18;s25;s8s20;s19s27;s2s12s14s22s23;s31;s12s14s25s31s32;s22s23s31s32s33;s26s34;s15s28s35;s8s18s20s28s29s35;s15s19s30s35s37;s10s20s30s37s38;s19s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.96">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.17019"
                           xFract="0.02349871"
                           y3="0.15987"
                           yFract="0.0220738"
                           z3="3.82665"
                           zFract="0.19886424"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.8910"
                           xFract="0.26109682"
                           y3="1.88269"
                           yFract="0.25994943"
                           z3="3.44072"
                           zFract="0.17880814"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.04801"
                           xFract="0.0066289"
                           y3="1.62943"
                           yFract="0.22498096"
                           z3="5.86748"
                           zFract="0.30492258"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.81982"
                           xFract="0.25126876"
                           y3="7.06529"
                           yFract="0.9755287"
                           z3="5.86692"
                           zFract="0.30489347"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.54053"
                           xFract="0.07463282"
                           y3="0.06666"
                           yFract="0.00920397"
                           z3="7.93382"
                           zFract="0.41230662"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.89512"
                           xFract="0.26166568"
                           y3="1.95719"
                           yFract="0.2702359"
                           z3="7.52166"
                           zFract="0.39088739"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.1068"
                           xFract="0.98126012"
                           y3="3.45033"
                           yFract="0.47639884"
                           z3="4.10621"
                           zFract="0.21339248"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.74116"
                           xFract="0.2404079"
                           y3="5.28671"
                           yFract="0.72995409"
                           z3="3.79387"
                           zFract="0.19716073"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.17509"
                           xFract="0.02417527"
                           y3="5.43662"
                           yFract="0.75065267"
                           z3="5.95741"
                           zFract="0.30959608"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.97921"
                           xFract="0.27327628"
                           y3="3.62895"
                           yFract="0.50106151"
                           z3="5.82869"
                           zFract="0.30290673"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.24089"
                           xFract="0.99977439"
                           y3="3.38963"
                           yFract="0.46801778"
                           z3="7.65227"
                           zFract="0.39767496"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.05687"
                           xFract="0.28399906"
                           y3="5.04987"
                           yFract="0.69725278"
                           z3="7.61848"
                           zFract="0.39591896"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.3663"
                           xFract="0.46479653"
                           y3="7.20559"
                           yFract="0.9949004"
                           z3="3.78551"
                           zFract="0.19672627"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.29664"
                           xFract="0.73132516"
                           y3="1.62016"
                           yFract="0.22370102"
                           z3="3.70755"
                           zFract="0.19267483"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.47373"
                           xFract="0.47962975"
                           y3="1.54235"
                           yFract="0.21295753"
                           z3="5.75217"
                           zFract="0.29893012"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44379"
                           xFract="0.75164266"
                           y3="6.98539"
                           yFract="0.96449663"
                           z3="5.4154"
                           zFract="0.28142878"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.41564"
                           xFract="0.47160907"
                           y3="7.20222"
                           yFract="0.99443509"
                           z3="7.65568"
                           zFract="0.39785217"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.4741"
                           xFract="0.75582766"
                           y3="1.70675"
                           yFract="0.2356568"
                           z3="7.28599"
                           zFract="0.37864004"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.96589"
                           xFract="0.54758396"
                           y3="3.77486"
                           yFract="0.5212078"
                           z3="3.99553"
                           zFract="0.20764064"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.66772"
                           xFract="0.78256144"
                           y3="5.63152"
                           yFract="0.77756318"
                           z3="3.64994"
                           zFract="0.18968094"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.76773"
                           xFract="0.52022334"
                           y3="5.38598"
                           yFract="0.74366064"
                           z3="5.9353"
                           zFract="0.30844706"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.60354"
                           xFract="0.77369989"
                           y3="3.7209"
                           yFract="0.51375736"
                           z3="5.93125"
                           zFract="0.30823659"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.01608"
                           xFract="0.55451387"
                           y3="3.4201"
                           yFract="0.47222488"
                           z3="7.71298"
                           zFract="0.40082995"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.5547"
                           xFract="0.76695638"
                           y3="5.38269"
                           yFract="0.74320637"
                           z3="7.59886"
                           zFract="0.39489934"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
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                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
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                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
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                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
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                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
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                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s4s5;s5;;s7;s7s9;s2s3;s11;s11s12;s2s3s6s11s12s13;;s13s14;s8s16;s10s16s17;;s8s17s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s8s16;s15s23s24;s10s18;s25;s8s20;s19s27;s2s12s14s22s23;s31;s12s14s25s31s32;s22s23s31s32s33;s26s34;s15s28s35;s8s18s20s28s29s35;s15s19s30s35s37;s10s20s30s37s38;s19s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.97">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.17844"
                           xFract="0.02463782"
                           y3="0.15539"
                           yFract="0.02145523"
                           z3="3.83219"
                           zFract="0.19915215"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.89541"
                           xFract="0.26170573"
                           y3="1.88251"
                           yFract="0.25992458"
                           z3="3.44035"
                           zFract="0.17878892"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.04543"
                           xFract="0.00627268"
                           y3="1.64691"
                           yFract="0.22739448"
                           z3="5.8568"
                           zFract="0.30436756"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.82378"
                           xFract="0.25181553"
                           y3="7.05812"
                           yFract="0.97453871"
                           z3="5.86213"
                           zFract="0.30464455"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.53201"
                           xFract="0.07345644"
                           y3="0.06482"
                           yFract="0.00894992"
                           z3="7.94141"
                           zFract="0.41270106"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.90481"
                           xFract="0.26300362"
                           y3="1.9475"
                           yFract="0.26889797"
                           z3="7.51788"
                           zFract="0.39069095"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.10075"
                           xFract="0.98042478"
                           y3="3.44802"
                           yFract="0.47607989"
                           z3="4.11571"
                           zFract="0.21388618"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.73281"
                           xFract="0.23925499"
                           y3="5.28678"
                           yFract="0.72996375"
                           z3="3.80312"
                           zFract="0.19764143"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.17644"
                           xFract="0.02436167"
                           y3="5.42769"
                           yFract="0.74941968"
                           z3="5.94374"
                           zFract="0.30888567"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.9729"
                           xFract="0.27240503"
                           y3="3.63989"
                           yFract="0.50257203"
                           z3="5.81943"
                           zFract="0.3024255"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.00721"
                           xFract="0.00099551"
                           y3="3.38381"
                           yFract="0.46721419"
                           z3="7.66091"
                           zFract="0.39812397"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.05269"
                           xFract="0.28342191"
                           y3="5.07991"
                           yFract="0.70140051"
                           z3="7.61848"
                           zFract="0.39591896"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.35905"
                           xFract="0.46379549"
                           y3="7.19366"
                           yFract="0.99325318"
                           z3="3.77497"
                           zFract="0.19617853"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.29925"
                           xFract="0.73168553"
                           y3="1.61642"
                           yFract="0.22318462"
                           z3="3.70592"
                           zFract="0.19259012"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.47902"
                           xFract="0.48036016"
                           y3="1.55211"
                           yFract="0.21430512"
                           z3="5.74641"
                           zFract="0.29863078"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44968"
                           xFract="0.75245591"
                           y3="6.9824"
                           yFract="0.96408379"
                           z3="5.42792"
                           zFract="0.28207942"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.42347"
                           xFract="0.47269018"
                           y3="7.20742"
                           yFract="0.99515307"
                           z3="7.65403"
                           zFract="0.39776643"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.47762"
                           xFract="0.75631368"
                           y3="1.71471"
                           yFract="0.23675586"
                           z3="7.27747"
                           zFract="0.37819727"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.96639"
                           xFract="0.547653"
                           y3="3.78731"
                           yFract="0.52292681"
                           z3="3.9912"
                           zFract="0.20741562"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.66897"
                           xFract="0.78273403"
                           y3="5.6240"
                           yFract="0.77652487"
                           z3="3.64369"
                           zFract="0.18935614"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.77393"
                           xFract="0.52107939"
                           y3="5.38953"
                           yFract="0.7441508"
                           z3="5.92956"
                           zFract="0.30814876"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.59882"
                           xFract="0.77304818"
                           y3="3.72976"
                           yFract="0.51498069"
                           z3="5.92805"
                           zFract="0.30807029"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="4.00638"
                           xFract="0.55317456"
                           y3="3.40657"
                           yFract="0.47035674"
                           z3="7.70831"
                           zFract="0.40058726"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.54336"
                           xFract="0.76539063"
                           y3="5.35959"
                           yFract="0.74001688"
                           z3="7.5928"
                           zFract="0.39458441"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s4s5;s5;;s7;s7s9;s2s3;s11;s11s12;s2s3s6s11s12s13;;s13s14;s8s16;s10s16s17;s7s10s17;s8s17s18s19;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s8s16;s15s23s24;s10s18;s25;s8s20;s27;s2s12s14s22s23;s31;s12s14s25s31s32;s22s23s31s32s33;s26s34;s15s28s35;s8s18s20s28s29s35;s15s30s35s37;s10s20s30s37s38;s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.98">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.18656"
                           xFract="0.02575898"
                           y3="0.15053"
                           yFract="0.02078419"
                           z3="3.83748"
                           zFract="0.19942706"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.89954"
                           xFract="0.26227597"
                           y3="1.88292"
                           yFract="0.25998119"
                           z3="3.44206"
                           zFract="0.17887778"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.04365"
                           xFract="0.0060269"
                           y3="1.66399"
                           yFract="0.22975278"
                           z3="5.84531"
                           zFract="0.30377044"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.82781"
                           xFract="0.25237196"
                           y3="7.05132"
                           yFract="0.97359981"
                           z3="5.85661"
                           zFract="0.30435768"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.52293"
                           xFract="0.07220273"
                           y3="0.06232"
                           yFract="0.00860474"
                           z3="7.94817"
                           zFract="0.41305236"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.91494"
                           xFract="0.2644023"
                           y3="1.93801"
                           yFract="0.26758765"
                           z3="7.51474"
                           zFract="0.39052777"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.09543"
                           xFract="0.97969023"
                           y3="3.44591"
                           yFract="0.47578855"
                           z3="4.12375"
                           zFract="0.21430401"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.7246"
                           xFract="0.23812141"
                           y3="5.28671"
                           yFract="0.72995409"
                           z3="3.81227"
                           zFract="0.19811694"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.17706"
                           xFract="0.02444728"
                           y3="5.4185"
                           yFract="0.74815078"
                           z3="5.92992"
                           zFract="0.30816747"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.96646"
                           xFract="0.27151584"
                           y3="3.64995"
                           yFract="0.50396105"
                           z3="5.80867"
                           zFract="0.30186632"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.01601"
                           xFract="0.00221056"
                           y3="3.37883"
                           yFract="0.46652659"
                           z3="7.66945"
                           zFract="0.39856778"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.04808"
                           xFract="0.28278539"
                           y3="5.11014"
                           yFract="0.70557447"
                           z3="7.61951"
                           zFract="0.39597248"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.35273"
                           xFract="0.46292287"
                           y3="7.18136"
                           yFract="0.99155488"
                           z3="3.76466"
                           zFract="0.19564273"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.3021"
                           xFract="0.73207904"
                           y3="1.61322"
                           yFract="0.22274279"
                           z3="3.70475"
                           zFract="0.19252932"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.48535"
                           xFract="0.48123417"
                           y3="1.56264"
                           yFract="0.21575904"
                           z3="5.73977"
                           zFract="0.29828571"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45574"
                           xFract="0.75329264"
                           y3="6.98122"
                           yFract="0.96392087"
                           z3="5.44201"
                           zFract="0.28281165"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.4319"
                           xFract="0.47385414"
                           y3="7.21246"
                           yFract="0.99584896"
                           z3="7.65257"
                           zFract="0.39769055"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.48088"
                           xFract="0.7567638"
                           y3="1.72052"
                           yFract="0.23755807"
                           z3="7.26975"
                           zFract="0.37779607"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.96621"
                           xFract="0.54762815"
                           y3="3.7992"
                           yFract="0.52456851"
                           z3="3.98641"
                           zFract="0.20716669"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.66976"
                           xFract="0.78284311"
                           y3="5.61501"
                           yFract="0.77528359"
                           z3="3.63711"
                           zFract="0.18901419"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.77935"
                           xFract="0.52182775"
                           y3="5.39297"
                           yFract="0.74462577"
                           z3="5.92316"
                           zFract="0.30781617"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.59375"
                           xFract="0.77234815"
                           y3="3.73777"
                           yFract="0.51608666"
                           z3="5.92356"
                           zFract="0.30783696"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.99541"
                           xFract="0.55165989"
                           y3="3.39392"
                           yFract="0.46861011"
                           z3="7.70359"
                           zFract="0.40034197"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.53243"
                           xFract="0.76388149"
                           y3="5.33807"
                           yFract="0.73704554"
                           z3="7.58753"
                           zFract="0.39431054"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s4s5;s5;;s7;s7s9;s2s3;s11;s11s12;s2s3s6s11s12s13;;s13s14;s8s16;s10s16s17;s7s10s17;s8s17s18s19;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s8s16;s15s23s24;s10s18;;s8s20;s27;s2s12s14s22s23;s31;s12s14s25s31s32;s22s23s31s32s33;s26s34;s15s28s35;s8s18s20s28s29s35;s15s30s35s37;s10s20s30s37s38;s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.99">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.19449"
                           xFract="0.0268539"
                           y3="0.1453"
                           yFract="0.02006207"
                           z3="3.84251"
                           zFract="0.19968846"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.90338"
                           xFract="0.26280617"
                           y3="1.88392"
                           yFract="0.26011926"
                           z3="3.44582"
                           zFract="0.17907318"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.04273"
                           xFract="0.00589988"
                           y3="1.68059"
                           yFract="0.2320448"
                           z3="5.8331"
                           zFract="0.30313591"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.83189"
                           xFract="0.2529353"
                           y3="7.04501"
                           yFract="0.97272857"
                           z3="5.85044"
                           zFract="0.30403704"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.51333"
                           xFract="0.07087722"
                           y3="0.05924"
                           yFract="0.00817947"
                           z3="7.95404"
                           zFract="0.41335742"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.92537"
                           xFract="0.26584241"
                           y3="1.92873"
                           yFract="0.26630633"
                           z3="7.51216"
                           zFract="0.39039369"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.09085"
                           xFract="0.97905785"
                           y3="3.44402"
                           yFract="0.47552759"
                           z3="4.13023"
                           zFract="0.21464076"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.71653"
                           xFract="0.23700715"
                           y3="5.28649"
                           yFract="0.72992371"
                           z3="3.82123"
                           zFract="0.19858258"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.17693"
                           xFract="0.02442933"
                           y3="5.4091"
                           yFract="0.74685289"
                           z3="5.91603"
                           zFract="0.30744563"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.95996"
                           xFract="0.27061836"
                           y3="3.65912"
                           yFract="0.50522718"
                           z3="5.79668"
                           zFract="0.30124323"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.02475"
                           xFract="0.00341732"
                           y3="3.37468"
                           yFract="0.46595358"
                           z3="7.67784"
                           zFract="0.39900379"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.04309"
                           xFract="0.28209641"
                           y3="5.14042"
                           yFract="0.70975533"
                           z3="7.6214"
                           zFract="0.3960707"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.34739"
                           xFract="0.46218556"
                           y3="7.16873"
                           yFract="0.98981101"
                           z3="3.75464"
                           zFract="0.19512201"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.30516"
                           xFract="0.73250154"
                           y3="1.61054"
                           yFract="0.22237275"
                           z3="3.70404"
                           zFract="0.19249242"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.49266"
                           xFract="0.48224348"
                           y3="1.57386"
                           yFract="0.21730822"
                           z3="5.73221"
                           zFract="0.29789283"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.46202"
                           xFract="0.75415974"
                           y3="6.98177"
                           yFract="0.96399681"
                           z3="5.45749"
                           zFract="0.28361612"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.44095"
                           xFract="0.47510371"
                           y3="7.21739"
                           yFract="0.99652966"
                           z3="7.65124"
                           zFract="0.39762143"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.48393"
                           xFract="0.75718493"
                           y3="1.72421"
                           yFract="0.23806756"
                           z3="7.26282"
                           zFract="0.37743593"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.96535"
                           xFract="0.5475094"
                           y3="3.81047"
                           yFract="0.52612459"
                           z3="3.98113"
                           zFract="0.2068923"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.6701"
                           xFract="0.78289005"
                           y3="5.60476"
                           yFract="0.77386834"
                           z3="3.63039"
                           zFract="0.18866496"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.78387"
                           xFract="0.52245184"
                           y3="5.39631"
                           yFract="0.74508693"
                           z3="5.91612"
                           zFract="0.30745031"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.58835"
                           xFract="0.77160255"
                           y3="3.7448"
                           yFract="0.51705731"
                           z3="5.9178"
                           zFract="0.30753762"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.98312"
                           xFract="0.54996297"
                           y3="3.3822"
                           yFract="0.46699189"
                           z3="7.69879"
                           zFract="0.40009252"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.52196"
                           xFract="0.76243586"
                           y3="5.31822"
                           yFract="0.73430478"
                           z3="7.58317"
                           zFract="0.39408396"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s4s5;s5;;;s7s9;s2s3;s11;s11s12;s2s3s6s11s12s13;;s8s13s14;s8s16;s10s16s17;s7s10;s8s17s18s19;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s8s16;s15s23s24;s10s18;;s8s20;s27;s2s12s14s22s23;s31;s12s14s25s31s32;s22s23s31s32s33;s26s34;s15s28s35;s8s18s20s28s29s35;s15s30s35s37;s10s20s30s38;s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.100">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.20218"
                           xFract="0.02791568"
                           y3="0.13972"
                           yFract="0.01929162"
                           z3="3.84728"
                           zFract="0.19993635"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.90693"
                           xFract="0.26329633"
                           y3="1.88549"
                           yFract="0.26033604"
                           z3="3.45159"
                           zFract="0.17937304"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.0427"
                           xFract="0.00589573"
                           y3="1.69665"
                           yFract="0.23426225"
                           z3="5.82026"
                           zFract="0.30246864"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.83602"
                           xFract="0.25350555"
                           y3="7.03925"
                           yFract="0.97193327"
                           z3="5.84373"
                           zFract="0.30368833"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.50326"
                           xFract="0.06948683"
                           y3="0.05567"
                           yFract="0.00768655"
                           z3="7.95895"
                           zFract="0.41361258"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.93598"
                           xFract="0.26730736"
                           y3="1.91966"
                           yFract="0.26505401"
                           z3="7.51005"
                           zFract="0.39028404"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.08703"
                           xFract="0.97853041"
                           y3="3.44238"
                           yFract="0.47530115"
                           z3="4.13507"
                           zFract="0.21489229"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.70861"
                           xFract="0.23591361"
                           y3="5.28607"
                           yFract="0.72986572"
                           z3="3.82995"
                           zFract="0.19903574"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.17602"
                           xFract="0.02430368"
                           y3="5.39956"
                           yFract="0.74553567"
                           z3="5.90212"
                           zFract="0.30672276"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.95344"
                           xFract="0.26971813"
                           y3="3.66739"
                           yFract="0.50636905"
                           z3="5.78368"
                           zFract="0.30056764"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.03342"
                           xFract="0.00461441"
                           y3="3.37133"
                           yFract="0.46549104"
                           z3="7.68601"
                           zFract="0.39942837"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.03775"
                           xFract="0.2813591"
                           y3="5.17062"
                           yFract="0.71392515"
                           z3="7.62401"
                           zFract="0.39620634"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.34308"
                           xFract="0.46159046"
                           y3="7.15587"
                           yFract="0.98803539"
                           z3="3.74497"
                           zFract="0.19461948"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.30839"
                           xFract="0.73294752"
                           y3="1.60835"
                           yFract="0.22207037"
                           z3="3.7038"
                           zFract="0.19247995"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.50088"
                           xFract="0.48337845"
                           y3="1.58568"
                           yFract="0.21894025"
                           z3="5.72372"
                           zFract="0.29745162"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.46856"
                           xFract="0.75506274"
                           y3="6.98393"
                           yFract="0.96429504"
                           z3="5.47415"
                           zFract="0.28448191"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.45066"
                           xFract="0.4764444"
                           y3="7.22222"
                           yFract="0.99719656"
                           z3="7.64998"
                           zFract="0.39755595"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.4868"
                           xFract="0.7575812"
                           y3="1.72582"
                           yFract="0.23828986"
                           z3="7.25668"
                           zFract="0.37711685"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.96379"
                           xFract="0.54729401"
                           y3="3.82107"
                           yFract="0.52758817"
                           z3="3.97535"
                           zFract="0.20659192"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.66999"
                           xFract="0.78287487"
                           y3="5.59346"
                           yFract="0.77230811"
                           z3="3.62369"
                           zFract="0.18831677"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.78742"
                           xFract="0.522942"
                           y3="5.39953"
                           yFract="0.74553153"
                           z3="5.90846"
                           zFract="0.30705223"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.58264"
                           xFract="0.77081415"
                           y3="3.75075"
                           yFract="0.51787885"
                           z3="5.9108"
                           zFract="0.30717384"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.96952"
                           xFract="0.54808517"
                           y3="3.3714"
                           yFract="0.4655007"
                           z3="7.6939"
                           zFract="0.3998384"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.51202"
                           xFract="0.76106341"
                           y3="5.30006"
                           yFract="0.73179737"
                           z3="7.57983"
                           zFract="0.39391038"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s4s5;s5;;;s7s9;s2s3;s11;s11s12;s2s3s6s11s12s13;;s8s13s14;s8s16;s10s16s17;s7s10;s8s17s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s8s16;s15s23s24;s10s18;;s8s20;s27;s2s12s14s22s23;s31;s12s14s25s31s32;s22s23s31s32s33;s26s34;s15s28s34s35;s8s18s20s28s29s35;s15s30s35s37;s10s20s30s38;s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.101">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.20957"
                           xFract="0.02893604"
                           y3="0.13381"
                           yFract="0.0184756"
                           z3="3.85177"
                           zFract="0.20016969"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.9102"
                           xFract="0.26374783"
                           y3="1.8876"
                           yFract="0.26062737"
                           z3="3.45932"
                           zFract="0.17977475"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.04362"
                           xFract="0.00602276"
                           y3="1.71208"
                           yFract="0.23639273"
                           z3="5.80687"
                           zFract="0.30177278"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.84019"
                           xFract="0.25408131"
                           y3="7.03413"
                           yFract="0.97122633"
                           z3="5.83654"
                           zFract="0.30331468"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.49272"
                           xFract="0.06803153"
                           y3="0.05166"
                           yFract="0.00713287"
                           z3="7.96284"
                           zFract="0.41381474"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.94664"
                           xFract="0.26877923"
                           y3="1.91079"
                           yFract="0.26382929"
                           z3="7.50833"
                           zFract="0.39019465"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.08399"
                           xFract="0.97811067"
                           y3="3.44102"
                           yFract="0.47511337"
                           z3="4.13815"
                           zFract="0.21505235"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.70087"
                           xFract="0.23484492"
                           y3="5.28546"
                           yFract="0.7297815"
                           z3="3.83831"
                           zFract="0.19947019"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.17434"
                           xFract="0.02407172"
                           y3="5.38996"
                           yFract="0.74421017"
                           z3="5.88826"
                           zFract="0.30600248"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.94698"
                           xFract="0.26882617"
                           y3="3.67475"
                           yFract="0.50738527"
                           z3="5.76993"
                           zFract="0.29985308"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.04202"
                           xFract="0.00580184"
                           y3="3.36875"
                           yFract="0.46513481"
                           z3="7.69389"
                           zFract="0.39983788"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.03206"
                           xFract="0.28057346"
                           y3="5.20058"
                           yFract="0.71806182"
                           z3="7.62719"
                           zFract="0.3963716"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.33986"
                           xFract="0.46114587"
                           y3="7.14283"
                           yFract="0.98623491"
                           z3="3.73571"
                           zFract="0.19413825"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.31179"
                           xFract="0.73341697"
                           y3="1.60662"
                           yFract="0.22183151"
                           z3="3.70404"
                           zFract="0.19249242"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.50994"
                           xFract="0.48462939"
                           y3="1.59803"
                           yFract="0.22064545"
                           z3="5.71429"
                           zFract="0.29696156"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4754"
                           xFract="0.75600716"
                           y3="6.98762"
                           yFract="0.96480453"
                           z3="5.49181"
                           zFract="0.28539967"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.46104"
                           xFract="0.4778776"
                           y3="7.22697"
                           yFract="0.99785241"
                           z3="7.64874"
                           zFract="0.39749151"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.48955"
                           xFract="0.7579609"
                           y3="1.72543"
                           yFract="0.23823601"
                           z3="7.25131"
                           zFract="0.37683778"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.96149"
                           xFract="0.54697644"
                           y3="3.83094"
                           yFract="0.52895096"
                           z3="3.96906"
                           zFract="0.20626504"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.66945"
                           xFract="0.78280031"
                           y3="5.58132"
                           yFract="0.7706319"
                           z3="3.61718"
                           zFract="0.18797846"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.78991"
                           xFract="0.5232858"
                           y3="5.40266"
                           yFract="0.7459637"
                           z3="5.90023"
                           zFract="0.30662454"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.57663"
                           xFract="0.76998433"
                           y3="3.75549"
                           yFract="0.51853332"
                           z3="5.90261"
                           zFract="0.30674822"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.95465"
                           xFract="0.54603202"
                           y3="3.36153"
                           yFract="0.46413792"
                           z3="7.68888"
                           zFract="0.39957752"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.50262"
                           xFract="0.75976552"
                           y3="5.28363"
                           yFract="0.72952882"
                           z3="7.5776"
                           zFract="0.39379449"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
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                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
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                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
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                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
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                     <bond atomRefs2="a12 a33" order="S"/>
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                     <bond atomRefs2="a13 a16" order="S"/>
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                     <bond atomRefs2="a15 a36" order="S"/>
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                     <bond atomRefs2="a15 a38" order="S"/>
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                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
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                     <bond atomRefs2="a18 a37" order="S"/>
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                     <bond atomRefs2="a21 a22" order="S"/>
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                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
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                     <bond atomRefs2="a23 a24" order="S"/>
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                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
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                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
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                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s4s5;s5;;;s7s9;s2s3;s11;s11s12;s2s3s6s11s12s13;;s8s13s14;s8s16;s10s16s17;s7s10;s8s17s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s8s16;s15s23s24;s10s18;;s8s20;s27;s2s12s14s22s23;s31;s12s14s25s31s32;s22s23s31s32s33;s26s34;s15s28s34s35;s8s18s20s28s29s35;s15s30s35s37;s10s20s27s30s38;s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.102">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.21662"
                           xFract="0.02990946"
                           y3="0.12758"
                           yFract="0.01761541"
                           z3="3.85597"
                           zFract="0.20038795"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.91319"
                           xFract="0.26416067"
                           y3="1.89024"
                           yFract="0.26099189"
                           z3="3.46895"
                           zFract="0.18027521"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.04549"
                           xFract="0.00628096"
                           y3="1.72685"
                           yFract="0.23843207"
                           z3="5.79306"
                           zFract="0.3010551"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.84438"
                           xFract="0.25465984"
                           y3="7.02972"
                           yFract="0.97061743"
                           z3="5.82894"
                           zFract="0.30291972"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.48176"
                           xFract="0.06651825"
                           y3="0.0473"
                           yFract="0.00653087"
                           z3="7.96567"
                           zFract="0.41396181"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.95722"
                           xFract="0.27024004"
                           y3="1.9021"
                           yFract="0.26262944"
                           z3="7.50691"
                           zFract="0.39012086"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.08171"
                           xFract="0.97779586"
                           y3="3.43998"
                           yFract="0.47496978"
                           z3="4.13938"
                           zFract="0.21511627"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.69331"
                           xFract="0.23380109"
                           y3="5.28465"
                           yFract="0.72966966"
                           z3="3.84624"
                           zFract="0.1998823"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.17186"
                           xFract="0.0237293"
                           y3="5.38036"
                           yFract="0.74288466"
                           z3="5.87451"
                           zFract="0.30528791"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.94064"
                           xFract="0.26795079"
                           y3="3.68119"
                           yFract="0.50827446"
                           z3="5.75563"
                           zFract="0.29910993"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.05054"
                           xFract="0.00697823"
                           y3="3.36691"
                           yFract="0.46488075"
                           z3="7.70142"
                           zFract="0.4002292"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.02605"
                           xFract="0.27974364"
                           y3="5.23018"
                           yFract="0.7221488"
                           z3="7.63082"
                           zFract="0.39656024"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.33776"
                           xFract="0.46085591"
                           y3="7.1297"
                           yFract="0.98442201"
                           z3="3.72691"
                           zFract="0.19368093"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.31532"
                           xFract="0.73390437"
                           y3="1.60533"
                           yFract="0.22165339"
                           z3="3.70474"
                           zFract="0.1925288"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.51976"
                           xFract="0.48598527"
                           y3="1.61085"
                           yFract="0.22241556"
                           z3="5.70392"
                           zFract="0.29642265"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.48256"
                           xFract="0.75699577"
                           y3="6.99271"
                           yFract="0.96550733"
                           z3="5.5103"
                           zFract="0.28636056"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.47213"
                           xFract="0.47940884"
                           y3="7.23166"
                           yFract="0.99849997"
                           z3="7.64744"
                           zFract="0.39742396"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.4922"
                           xFract="0.75832679"
                           y3="1.72317"
                           yFract="0.23792396"
                           z3="7.24671"
                           zFract="0.37659872"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.95843"
                           xFract="0.54655394"
                           y3="3.84005"
                           yFract="0.53020881"
                           z3="3.96223"
                           zFract="0.2059101"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.66848"
                           xFract="0.78266637"
                           y3="5.56854"
                           yFract="0.76886732"
                           z3="3.61101"
                           zFract="0.18765781"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.79129"
                           xFract="0.52347635"
                           y3="5.40571"
                           yFract="0.74638482"
                           z3="5.89144"
                           zFract="0.30616774"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.57031"
                           xFract="0.76911171"
                           y3="3.75894"
                           yFract="0.51900967"
                           z3="5.89329"
                           zFract="0.30626388"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.93857"
                           xFract="0.5438118"
                           y3="3.3526"
                           yFract="0.46290492"
                           z3="7.6837"
                           zFract="0.39930832"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.49379"
                           xFract="0.75854633"
                           y3="5.26893"
                           yFract="0.72749914"
                           z3="7.57654"
                           zFract="0.39373941"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s4s5;s5;;;s7s9;s2s3;s11;s11s12;s2s3s6s11s12s13;;s8s13s14;s8s16;s10s16s17;s7s10;s8s17s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s8s16;s15s23s24;s10s18s26;;s8s20;s27;s2s12s14s22s23;s31;s12s14s25s31s32;s22s23s31s32s33;s16s26s34;s15s28s34s35;s8s18s20s28s29s35;s15s30s35s37;s10s20s27s30s38;s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.103">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.22326"
                           xFract="0.03082627"
                           y3="0.12105"
                           yFract="0.01671379"
                           z3="3.85985"
                           zFract="0.20058959"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.91594"
                           xFract="0.26454037"
                           y3="1.89338"
                           yFract="0.26142544"
                           z3="3.48043"
                           zFract="0.1808718"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.04832"
                           xFract="0.00667171"
                           y3="1.74086"
                           yFract="0.24036648"
                           z3="5.77893"
                           zFract="0.30032079"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.84859"
                           xFract="0.25524113"
                           y3="7.02607"
                           yFract="0.97011346"
                           z3="5.82101"
                           zFract="0.30250761"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.47038"
                           xFract="0.06494697"
                           y3="0.04267"
                           yFract="0.00589159"
                           z3="7.96739"
                           zFract="0.41405119"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.96758"
                           xFract="0.27167048"
                           y3="1.89357"
                           yFract="0.26145167"
                           z3="7.50571"
                           zFract="0.3900585"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.08022"
                           xFract="0.97759013"
                           y3="3.43929"
                           yFract="0.47487451"
                           z3="4.13864"
                           zFract="0.21507781"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.68597"
                           xFract="0.23278763"
                           y3="5.28362"
                           yFract="0.72952744"
                           z3="3.85361"
                           zFract="0.20026531"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.16858"
                           xFract="0.02327642"
                           y3="5.37086"
                           yFract="0.74157297"
                           z3="5.86095"
                           zFract="0.30458322"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.93449"
                           xFract="0.26710163"
                           y3="3.68667"
                           yFract="0.50903111"
                           z3="5.74098"
                           zFract="0.2983486"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.05897"
                           xFract="0.00814219"
                           y3="3.36579"
                           yFract="0.46472611"
                           z3="7.70852"
                           zFract="0.40059818"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.01973"
                           xFract="0.27887101"
                           y3="5.2593"
                           yFract="0.7261695"
                           z3="7.63476"
                           zFract="0.396765"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.33681"
                           xFract="0.46072474"
                           y3="7.11656"
                           yFract="0.98260772"
                           z3="3.71861"
                           zFract="0.1932496"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.31897"
                           xFract="0.73440834"
                           y3="1.60445"
                           yFract="0.22153189"
                           z3="3.70591"
                           zFract="0.1925896"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.53027"
                           xFract="0.48743642"
                           y3="1.62406"
                           yFract="0.22423951"
                           z3="5.69262"
                           zFract="0.29583541"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.49008"
                           xFract="0.75803408"
                           y3="6.99911"
                           yFract="0.966391"
                           z3="5.52947"
                           zFract="0.28735679"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.48396"
                           xFract="0.48104224"
                           y3="7.23629"
                           yFract="0.99913925"
                           z3="7.64604"
                           zFract="0.3973512"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.49479"
                           xFract="0.7586844"
                           y3="1.71915"
                           yFract="0.23736891"
                           z3="7.24288"
                           zFract="0.37639969"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.95458"
                           xFract="0.54602235"
                           y3="3.84834"
                           yFract="0.53135343"
                           z3="3.95486"
                           zFract="0.20552709"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.66711"
                           xFract="0.78247721"
                           y3="5.55531"
                           yFract="0.76704061"
                           z3="3.60533"
                           zFract="0.18736263"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.79155"
                           xFract="0.52351225"
                           y3="5.4087"
                           yFract="0.74679766"
                           z3="5.88213"
                           zFract="0.30568391"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.56367"
                           xFract="0.7681949"
                           y3="3.7610"
                           yFract="0.5192941"
                           z3="5.88291"
                           zFract="0.30572445"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.92139"
                           xFract="0.5414397"
                           y3="3.3446"
                           yFract="0.46180033"
                           z3="7.67833"
                           zFract="0.39902925"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.48553"
                           xFract="0.75740584"
                           y3="5.25593"
                           yFract="0.72570419"
                           z3="7.57668"
                           zFract="0.39374668"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s4s5;s5;;;s7s9;s2s3;s11;s11s12;s2s3s6s11s12s13;;s8s13s14;s8s16;s10s16s17;s7s10;s8s17s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s8s16;s15s23s24;s10s18s26;;s8s20;s27;s2s12s14s22s23;s31;s12s14s25s31s32;s22s23s31s32s33;s16s26s33s34;s15s28s34s35;s8s18s20s28s29s35;s15s30s35s37;s10s27s30s38;s28s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.104">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.22943"
                           xFract="0.03167818"
                           y3="0.11424"
                           yFract="0.01577351"
                           z3="3.8634"
                           zFract="0.20077408"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.91844"
                           xFract="0.26488556"
                           y3="1.89698"
                           yFract="0.2619225"
                           z3="3.49367"
                           zFract="0.18155986"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.05209"
                           xFract="0.00719224"
                           y3="1.75407"
                           yFract="0.24219043"
                           z3="5.76464"
                           zFract="0.29957816"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.85281"
                           xFract="0.2558238"
                           y3="7.02325"
                           yFract="0.96972409"
                           z3="5.8128"
                           zFract="0.30208095"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.45859"
                           xFract="0.06331909"
                           y3="0.03783"
                           yFract="0.00522332"
                           z3="7.96796"
                           zFract="0.41408081"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.97758"
                           xFract="0.27305122"
                           y3="1.88518"
                           yFract="0.26029323"
                           z3="7.50465"
                           zFract="0.39000341"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.0795"
                           xFract="0.97749072"
                           y3="3.4390"
                           yFract="0.47483446"
                           z3="4.13584"
                           zFract="0.2149323"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.67887"
                           xFract="0.23180731"
                           y3="5.28239"
                           yFract="0.72935761"
                           z3="3.86033"
                           zFract="0.20061453"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.16449"
                           xFract="0.0227117"
                           y3="5.36152"
                           yFract="0.74028336"
                           z3="5.84767"
                           zFract="0.30389309"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.92859"
                           xFract="0.266287"
                           y3="3.69117"
                           yFract="0.50965244"
                           z3="5.72619"
                           zFract="0.29757998"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0673"
                           xFract="0.00929234"
                           y3="3.36534"
                           yFract="0.46466398"
                           z3="7.71513"
                           zFract="0.40094169"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.01313"
                           xFract="0.27795973"
                           y3="5.28782"
                           yFract="0.73010735"
                           z3="7.63891"
                           zFract="0.39698067"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.33704"
                           xFract="0.4607565"
                           y3="7.10346"
                           yFract="0.98079896"
                           z3="3.71084"
                           zFract="0.1928458"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.32273"
                           xFract="0.73492749"
                           y3="1.60396"
                           yFract="0.22146423"
                           z3="3.70753"
                           zFract="0.19267379"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.54141"
                           xFract="0.48897456"
                           y3="1.6376"
                           yFract="0.22610902"
                           z3="5.68042"
                           zFract="0.2952014"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.49795"
                           xFract="0.75912072"
                           y3="7.0067"
                           yFract="0.96743898"
                           z3="5.54917"
                           zFract="0.28838057"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.49656"
                           xFract="0.48278197"
                           y3="7.24088"
                           yFract="0.99977301"
                           z3="7.64445"
                           zFract="0.39726857"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.49736"
                           xFract="0.75903925"
                           y3="1.71353"
                           yFract="0.23659293"
                           z3="7.2398"
                           zFract="0.37623962"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.94989"
                           xFract="0.54537479"
                           y3="3.85575"
                           yFract="0.53237656"
                           z3="3.94694"
                           zFract="0.2051155"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.66536"
                           xFract="0.78223559"
                           y3="5.54182"
                           yFract="0.765178"
                           z3="3.60027"
                           zFract="0.18709968"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.79067"
                           xFract="0.52339074"
                           y3="5.41164"
                           yFract="0.7472036"
                           z3="5.87235"
                           zFract="0.30517566"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.55671"
                           xFract="0.76723391"
                           y3="3.76163"
                           yFract="0.51938109"
                           z3="5.87158"
                           zFract="0.30513565"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.90321"
                           xFract="0.53892952"
                           y3="3.33754"
                           yFract="0.46082554"
                           z3="7.67272"
                           zFract="0.39873771"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.47786"
                           xFract="0.75634682"
                           y3="5.24461"
                           yFract="0.7241412"
                           z3="7.57804"
                           zFract="0.39381736"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s4s5;s5;;;s7s9;s2s3;s11;s11s12;s2s3s6s11s12s13;;s8s13s14;s8s16;s10s16s17;s7s10;s8s17s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s8s16;s15s23s24;s10s18s26;;s8s20;s27;s2s12s14s22s23;s31;s12s14s25s31s32;s22s23s31s32s33;s16s26s33s34;s15s28s34s35;s8s18s20s28s29s35;s15s30s35s37;s10s27s30s38;s28s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.105">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.23509"
                           xFract="0.03245968"
                           y3="0.10717"
                           yFract="0.01479733"
                           z3="3.8666"
                           zFract="0.20094038"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.92073"
                           xFract="0.26520174"
                           y3="1.90102"
                           yFract="0.26248032"
                           z3="3.50859"
                           zFract="0.18233523"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.05679"
                           xFract="0.00784119"
                           y3="1.76642"
                           yFract="0.24389564"
                           z3="5.75032"
                           zFract="0.29883398"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.85702"
                           xFract="0.25640509"
                           y3="7.02131"
                           yFract="0.96945623"
                           z3="5.80439"
                           zFract="0.3016439"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.4464"
                           xFract="0.06163597"
                           y3="0.03286"
                           yFract="0.00453709"
                           z3="7.96736"
                           zFract="0.41404963"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.98708"
                           xFract="0.27436292"
                           y3="1.87687"
                           yFract="0.25914584"
                           z3="7.50367"
                           zFract="0.38995248"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.07954"
                           xFract="0.97749624"
                           y3="3.43915"
                           yFract="0.47485517"
                           z3="4.13087"
                           zFract="0.21467402"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.67203"
                           xFract="0.23086289"
                           y3="5.28097"
                           yFract="0.72916155"
                           z3="3.86627"
                           zFract="0.20092323"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.15959"
                           xFract="0.02203514"
                           y3="5.35242"
                           yFract="0.73902689"
                           z3="5.83475"
                           zFract="0.30322166"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.9230"
                           xFract="0.26551517"
                           y3="3.69466"
                           yFract="0.51013431"
                           z3="5.71141"
                           zFract="0.29681189"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.07553"
                           xFract="0.01042868"
                           y3="3.36554"
                           yFract="0.46469159"
                           z3="7.72118"
                           zFract="0.40125609"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="2.00625"
                           xFract="0.27700978"
                           y3="5.31562"
                           yFract="0.73394579"
                           z3="7.64319"
                           zFract="0.39720309"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.33846"
                           xFract="0.46095256"
                           y3="7.0905"
                           yFract="0.97900953"
                           z3="3.70363"
                           zFract="0.19247111"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.3266"
                           xFract="0.73546184"
                           y3="1.60383"
                           yFract="0.22144628"
                           z3="3.70959"
                           zFract="0.19278084"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.55308"
                           xFract="0.49058588"
                           y3="1.65141"
                           yFract="0.22801581"
                           z3="5.66736"
                           zFract="0.29452269"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.50617"
                           xFract="0.76025568"
                           y3="7.01535"
                           yFract="0.96863331"
                           z3="5.56928"
                           zFract="0.28942565"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.50995"
                           xFract="0.48463077"
                           y3="0.00289"
                           yFract="0.00039903"
                           z3="7.64263"
                           zFract="0.39717399"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.49994"
                           xFract="0.75939548"
                           y3="1.70648"
                           yFract="0.23561952"
                           z3="7.23747"
                           zFract="0.37611854"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.94433"
                           xFract="0.5446071"
                           y3="3.86222"
                           yFract="0.53326989"
                           z3="3.93846"
                           zFract="0.20467481"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.66326"
                           xFract="0.78194563"
                           y3="5.52822"
                           yFract="0.7633002"
                           z3="3.59592"
                           zFract="0.18687361"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.78867"
                           xFract="0.52311459"
                           y3="5.41456"
                           yFract="0.74760677"
                           z3="5.86216"
                           zFract="0.30464611"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.5494"
                           xFract="0.76622459"
                           y3="3.7608"
                           yFract="0.51926649"
                           z3="5.8594"
                           zFract="0.30450267"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.88418"
                           xFract="0.53630199"
                           y3="3.33143"
                           yFract="0.45998191"
                           z3="7.66682"
                           zFract="0.3984311"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.47075"
                           xFract="0.75536512"
                           y3="5.23491"
                           yFract="0.72280189"
                           z3="7.58057"
                           zFract="0.39394884"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s4s5;s5;;;s7s9;s2s3;s11;s11s12;s2s3s6s11s12s13;;s8s13s14;s8s16;s7s10s16s17;s7s10;s8s17s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s8s16;s15s23s24;s10s18s26;;s10s27;s27s29;s2s12s14s22s23;s31;s12s14s25s31s32;s22s23s31s32s33;s16s26s33s34;s15s28s34s35;s8s18s20s28s35;s15s30s35s37;s10s27s30s38;s28s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.106">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.24017"
                           xFract="0.03316109"
                           y3="0.09987"
                           yFract="0.01378939"
                           z3="3.86941"
                           zFract="0.20108641"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.92281"
                           xFract="0.26548894"
                           y3="1.90543"
                           yFract="0.26308922"
                           z3="3.52508"
                           zFract="0.18319218"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.06239"
                           xFract="0.0086144"
                           y3="1.77785"
                           yFract="0.24547382"
                           z3="5.7361"
                           zFract="0.29809499"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.86121"
                           xFract="0.25698362"
                           y3="7.02028"
                           yFract="0.96931401"
                           z3="5.79583"
                           zFract="0.30119905"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.43379"
                           xFract="0.05989487"
                           y3="0.02783"
                           yFract="0.00384258"
                           z3="7.96555"
                           zFract="0.41395557"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.99593"
                           xFract="0.27558487"
                           y3="1.8686"
                           yFract="0.25800398"
                           z3="7.5027"
                           zFract="0.38990207"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.08033"
                           xFract="0.97760532"
                           y3="3.43976"
                           yFract="0.4749394"
                           z3="4.12367"
                           zFract="0.21429985"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.66551"
                           xFract="0.22996265"
                           y3="5.27938"
                           yFract="0.72894201"
                           z3="3.87133"
                           zFract="0.20118619"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.15387"
                           xFract="0.02124536"
                           y3="5.34366"
                           yFract="0.73781737"
                           z3="5.82228"
                           zFract="0.30257361"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.91778"
                           xFract="0.26479443"
                           y3="3.6971"
                           yFract="0.51047121"
                           z3="5.69682"
                           zFract="0.29605368"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.08364"
                           xFract="0.01154846"
                           y3="3.36633"
                           yFract="0.46480067"
                           z3="7.72661"
                           zFract="0.40153828"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.99913"
                           xFract="0.2760267"
                           y3="5.3426"
                           yFract="0.73767101"
                           z3="7.64749"
                           zFract="0.39742655"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.34108"
                           xFract="0.46131432"
                           y3="7.07772"
                           yFract="0.97724495"
                           z3="3.69701"
                           zFract="0.19212708"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.33056"
                           xFract="0.73600861"
                           y3="1.60404"
                           yFract="0.22147528"
                           z3="3.71206"
                           zFract="0.1929092"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.56523"
                           xFract="0.49226347"
                           y3="1.66543"
                           yFract="0.2299516"
                           z3="5.65349"
                           zFract="0.29380189"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.51474"
                           xFract="0.76143897"
                           y3="7.02494"
                           yFract="0.96995743"
                           z3="5.5897"
                           zFract="0.29048684"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.52413"
                           xFract="0.48658865"
                           y3="0.00737"
                           yFract="0.0010176"
                           z3="7.6405"
                           zFract="0.3970633"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.50255"
                           xFract="0.75975585"
                           y3="1.69819"
                           yFract="0.23447489"
                           z3="7.23589"
                           zFract="0.37603643"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.93786"
                           xFract="0.54371377"
                           y3="3.86771"
                           yFract="0.53402792"
                           z3="3.92941"
                           zFract="0.2042045"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.66084"
                           xFract="0.78161149"
                           y3="5.5147"
                           yFract="0.76143345"
                           z3="3.59239"
                           zFract="0.18669017"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.7856"
                           xFract="0.52269071"
                           y3="5.41748"
                           yFract="0.74800995"
                           z3="5.8516"
                           zFract="0.30409732"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.54173"
                           xFract="0.76516557"
                           y3="3.75849"
                           yFract="0.51894754"
                           z3="5.84649"
                           zFract="0.30383176"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.86448"
                           xFract="0.53358194"
                           y3="3.32629"
                           yFract="0.45927221"
                           z3="7.6606"
                           zFract="0.39810786"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.46421"
                           xFract="0.75446212"
                           y3="5.22677"
                           yFract="0.72167797"
                           z3="7.58419"
                           zFract="0.39413696"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s4s5;s5;;;s7s9;s2s3;s11;s11s12;s2s3s6s11s12s13;;s8s13s14;s8s16;s7s10s16s17;s7s10;s8s17s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s8s16;s15s23s24;s10s18s26;;s10s27;s27s29;s2s12s14s22s23;s31;s12s14s25s31s32;s22s23s31s32s33;s16s18s26s33s34;s15s28s34s35;s8s18s20s28s35;s15s30s35s37;s10s27s30s38;s28s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.107">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.24462"
                           xFract="0.03377552"
                           y3="0.09236"
                           yFract="0.01275246"
                           z3="3.87181"
                           zFract="0.20121113"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.92471"
                           xFract="0.26575128"
                           y3="1.91017"
                           yFract="0.26374369"
                           z3="3.54304"
                           zFract="0.18412553"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.06884"
                           xFract="0.00950497"
                           y3="1.78832"
                           yFract="0.24691944"
                           z3="5.72213"
                           zFract="0.29736899"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.86536"
                           xFract="0.25755662"
                           y3="7.0202"
                           yFract="0.96930297"
                           z3="5.78717"
                           zFract="0.30074901"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.42078"
                           xFract="0.05809853"
                           y3="0.02281"
                           yFract="0.00314945"
                           z3="7.96253"
                           zFract="0.41379863"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.0040"
                           xFract="0.27669912"
                           y3="1.86028"
                           yFract="0.25685521"
                           z3="7.50165"
                           zFract="0.38984751"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.08186"
                           xFract="0.97781657"
                           y3="3.44087"
                           yFract="0.47509266"
                           z3="4.11416"
                           zFract="0.21380563"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.65933"
                           xFract="0.22910935"
                           y3="5.27764"
                           yFract="0.72870176"
                           z3="3.87539"
                           zFract="0.20139718"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.14734"
                           xFract="0.02034374"
                           y3="5.3353"
                           yFract="0.73666307"
                           z3="5.81033"
                           zFract="0.30195259"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.91299"
                           xFract="0.26413306"
                           y3="3.69844"
                           yFract="0.51065623"
                           z3="5.68258"
                           zFract="0.29531365"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.09162"
                           xFract="0.01265029"
                           y3="3.3677"
                           yFract="0.46498983"
                           z3="7.73136"
                           zFract="0.40178513"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.9918"
                           xFract="0.27501462"
                           y3="5.36866"
                           yFract="0.7412692"
                           z3="7.65174"
                           zFract="0.39764742"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.34489"
                           xFract="0.46184037"
                           y3="7.06522"
                           yFract="0.97551903"
                           z3="3.69099"
                           zFract="0.19181423"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.33461"
                           xFract="0.7365678"
                           y3="1.60457"
                           yFract="0.22154845"
                           z3="3.71492"
                           zFract="0.19305783"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.57777"
                           xFract="0.49399491"
                           y3="1.67962"
                           yFract="0.23191086"
                           z3="5.63889"
                           zFract="0.29304316"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.52362"
                           xFract="0.76266506"
                           y3="7.03534"
                           yFract="0.9713934"
                           z3="5.6103"
                           zFract="0.29155739"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.53912"
                           xFract="0.48865837"
                           y3="0.01177"
                           yFract="0.00162512"
                           z3="7.63801"
                           zFract="0.39693389"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.50523"
                           xFract="0.76012589"
                           y3="1.68885"
                           yFract="0.23318528"
                           z3="7.23505"
                           zFract="0.37599278"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.93042"
                           xFract="0.5426865"
                           y3="3.87216"
                           yFract="0.53464234"
                           z3="3.9198"
                           zFract="0.20370509"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.65812"
                           xFract="0.78123593"
                           y3="5.5014"
                           yFract="0.75959707"
                           z3="3.58974"
                           zFract="0.18655245"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.78153"
                           xFract="0.52212875"
                           y3="5.42044"
                           yFract="0.74841865"
                           z3="5.84074"
                           zFract="0.30353295"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.53368"
                           xFract="0.76405408"
                           y3="3.75471"
                           yFract="0.51842562"
                           z3="5.8330"
                           zFract="0.30313071"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.84426"
                           xFract="0.53079009"
                           y3="3.32214"
                           yFract="0.4586992"
                           z3="7.6540"
                           zFract="0.39776487"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.45819"
                           xFract="0.75363092"
                           y3="5.22008"
                           yFract="0.72075426"
                           z3="7.58882"
                           zFract="0.39437758"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s4;s3s4s5;s5;;;s7s9;s2s3;s11;s11s12;s2s3s6s11s12s13;;s8s13s14;s8s16;s7s10s16s17;s7s10;s8s17s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s8s16;s15s23s24;s6s10s18s26;;s10s27;s27s29;s2s12s14s22s23;s31;s12s14s25s31s32;s22s23s31s32s33;s16s18s26s33s34;s15s28s34s35;s8s18s20s28s35;s15s30s35s37;s10s27s30s38;s28s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.108">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.2484"
                           xFract="0.03429744"
                           y3="0.0847"
                           yFract="0.01169482"
                           z3="3.87377"
                           zFract="0.20131299"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.92645"
                           xFract="0.26599152"
                           y3="1.91519"
                           yFract="0.26443682"
                           z3="3.56232"
                           zFract="0.18512748"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.0761"
                           xFract="0.01050739"
                           y3="1.79779"
                           yFract="0.248227"
                           z3="5.70852"
                           zFract="0.29666171"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.86946"
                           xFract="0.25812272"
                           y3="7.02111"
                           yFract="0.96942861"
                           z3="5.77849"
                           zFract="0.30029792"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.40732"
                           xFract="0.05624006"
                           y3="0.01786"
                           yFract="0.00246599"
                           z3="7.95827"
                           zFract="0.41357724"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.01115"
                           xFract="0.27768634"
                           y3="1.85184"
                           yFract="0.25568987"
                           z3="7.50048"
                           zFract="0.3897867"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.08408"
                           xFract="0.9781231"
                           y3="3.4425"
                           yFract="0.47531772"
                           z3="4.10231"
                           zFract="0.21318981"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.65354"
                           xFract="0.22830991"
                           y3="5.27578"
                           yFract="0.72844495"
                           z3="3.87835"
                           zFract="0.201551"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.1400"
                           xFract="0.01933028"
                           y3="5.32742"
                           yFract="0.73557506"
                           z3="5.79899"
                           zFract="0.30136327"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.90868"
                           xFract="0.26353796"
                           y3="3.69867"
                           yFract="0.51068799"
                           z3="5.66883"
                           zFract="0.29459909"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.09947"
                           xFract="0.01373416"
                           y3="3.3696"
                           yFract="0.46525217"
                           z3="7.73538"
                           zFract="0.40199404"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.98429"
                           xFract="0.27397769"
                           y3="5.3937"
                           yFract="0.74472656"
                           z3="7.65587"
                           zFract="0.39786205"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.3499"
                           xFract="0.46253212"
                           y3="7.05307"
                           yFract="0.97384144"
                           z3="3.6856"
                           zFract="0.19153413"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.33876"
                           xFract="0.73714081"
                           y3="1.6054"
                           yFract="0.22166306"
                           z3="3.71813"
                           zFract="0.19322465"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.59065"
                           xFract="0.4957733"
                           y3="1.69391"
                           yFract="0.23388393"
                           z3="5.62362"
                           zFract="0.2922496"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.53278"
                           xFract="0.76392981"
                           y3="7.04638"
                           yFract="0.97291773"
                           z3="5.63096"
                           zFract="0.29263105"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.55491"
                           xFract="0.49083855"
                           y3="0.01608"
                           yFract="0.00222022"
                           z3="7.63512"
                           zFract="0.39678371"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.5080"
                           xFract="0.76050835"
                           y3="1.6787"
                           yFract="0.23178384"
                           z3="7.23498"
                           zFract="0.37598914"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.9220"
                           xFract="0.54152392"
                           y3="3.87552"
                           yFract="0.53510627"
                           z3="3.90962"
                           zFract="0.20317605"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.65515"
                           xFract="0.78082586"
                           y3="5.48848"
                           yFract="0.75781316"
                           z3="3.58804"
                           zFract="0.1864641"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.77655"
                           xFract="0.52144114"
                           y3="5.42343"
                           yFract="0.74883148"
                           z3="5.82965"
                           zFract="0.30295662"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.52525"
                           xFract="0.76289012"
                           y3="3.7495"
                           yFract="0.51770626"
                           z3="5.81907"
                           zFract="0.30240679"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.82374"
                           xFract="0.52795683"
                           y3="3.31901"
                           yFract="0.45826704"
                           z3="7.64701"
                           zFract="0.39740161"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.45268"
                           xFract="0.75287013"
                           y3="5.21476"
                           yFract="0.72001971"
                           z3="7.59431"
                           zFract="0.39466288"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s4;s3s4s5;s5;;;s7s9;s2s3;s11;s11s12;s2s3s6s11s12s13;;s8s13s14;s8s16;s7s10s16s17;s7s10;s8s17s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s8s16;s15s23s24;s6s10s18s26;;s10s27;s27s29;s2s12s14s22s23;s31;s12s14s25s31s32;s22s23s31s32s33;s16s18s26s33s34;s15s28s34s35;s8s18s20s28s35;s15s30s35s37;s10s27s30s38;s28s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.109">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.25145"
                           xFract="0.03471856"
                           y3="0.07692"
                           yFract="0.01062061"
                           z3="3.87528"
                           zFract="0.20139146"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.92805"
                           xFract="0.26621244"
                           y3="1.92042"
                           yFract="0.26515894"
                           z3="3.58277"
                           zFract="0.18619023"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08411"
                           xFract="0.01161335"
                           y3="1.80623"
                           yFract="0.24939234"
                           z3="5.6954"
                           zFract="0.29597988"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.87348"
                           xFract="0.25867778"
                           y3="7.02301"
                           yFract="0.96969095"
                           z3="5.76982"
                           zFract="0.29984736"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.3934"
                           xFract="0.05431808"
                           y3="0.01308"
                           yFract="0.001806"
                           z3="7.95276"
                           zFract="0.4132909"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.01726"
                           xFract="0.27852997"
                           y3="1.8432"
                           yFract="0.25449691"
                           z3="7.4991"
                           zFract="0.38971499"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.08697"
                           xFract="0.97852213"
                           y3="3.44466"
                           yFract="0.47561596"
                           z3="4.08812"
                           zFract="0.21245238"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.6482"
                           xFract="0.2275726"
                           y3="5.27385"
                           yFract="0.72817846"
                           z3="3.88011"
                           zFract="0.20164247"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.13188"
                           xFract="0.01820912"
                           y3="5.32008"
                           yFract="0.7345616"
                           z3="5.78833"
                           zFract="0.30080929"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.90488"
                           xFract="0.26301328"
                           y3="3.69776"
                           yFract="0.51056234"
                           z3="5.65571"
                           zFract="0.29391726"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.10716"
                           xFract="0.01479595"
                           y3="3.3720"
                           yFract="0.46558355"
                           z3="7.73861"
                           zFract="0.4021619"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.97665"
                           xFract="0.27292281"
                           y3="5.41764"
                           yFract="0.74803204"
                           z3="7.65983"
                           zFract="0.39806784"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.35607"
                           xFract="0.46338404"
                           y3="7.04135"
                           yFract="0.97222322"
                           z3="3.68085"
                           zFract="0.19128728"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.34301"
                           xFract="0.73772762"
                           y3="1.60651"
                           yFract="0.22181632"
                           z3="3.72166"
                           zFract="0.1934081"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.60377"
                           xFract="0.49758482"
                           y3="1.70826"
                           yFract="0.23586529"
                           z3="5.6078"
                           zFract="0.29142747"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.54217"
                           xFract="0.76522632"
                           y3="7.0579"
                           yFract="0.97450833"
                           z3="5.65158"
                           zFract="0.29370263"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.57147"
                           xFract="0.49312505"
                           y3="0.02027"
                           yFract="0.00279875"
                           z3="7.63177"
                           zFract="0.39660961"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.51087"
                           xFract="0.76090462"
                           y3="1.66796"
                           yFract="0.23030093"
                           z3="7.23569"
                           zFract="0.37602603"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.91255"
                           xFract="0.54021913"
                           y3="3.87776"
                           yFract="0.53541555"
                           z3="3.8989"
                           zFract="0.20261895"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.65194"
                           xFract="0.78038264"
                           y3="5.47606"
                           yFract="0.75609829"
                           z3="3.58733"
                           zFract="0.18642721"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.77077"
                           xFract="0.52064308"
                           y3="5.42647"
                           yFract="0.74925123"
                           z3="5.81839"
                           zFract="0.30237146"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.51646"
                           xFract="0.76167645"
                           y3="3.74291"
                           yFract="0.51679635"
                           z3="5.80484"
                           zFract="0.30166729"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.8031"
                           xFract="0.52510699"
                           y3="3.31694"
                           yFract="0.45798122"
                           z3="7.6396"
                           zFract="0.39701652"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.44765"
                           xFract="0.75217562"
                           y3="5.21067"
                           yFract="0.71945499"
                           z3="7.60051"
                           zFract="0.39498509"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s4;s3s4s5;s5;;;s7s9;s2s3;s11;s11s12;s2s3s6s11s12s13;;s8s13s14;s8s16;s7s10s16s17;s7s10;s8s17s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s8s16;s15s23s24;s6s10s18s26;;s10s27;s27s29;s2s12s14s22s23;s31;s12s14s25s31s32;s22s23s31s32s33;s16s18s33s34;s15s28s34s35;s8s18s20s28s35;s15s30s35s37;s10s27s30s38;s28s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.110">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.25373"
                           xFract="0.03503337"
                           y3="0.06908"
                           yFract="0.00953811"
                           z3="3.8763"
                           zFract="0.20144447"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.92954"
                           xFract="0.26641817"
                           y3="1.92579"
                           yFract="0.2659004"
                           z3="3.60423"
                           zFract="0.18730547"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09279"
                           xFract="0.01281183"
                           y3="1.81363"
                           yFract="0.25041408"
                           z3="5.68286"
                           zFract="0.2953282"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.8774"
                           xFract="0.25921902"
                           y3="7.02591"
                           yFract="0.97009137"
                           z3="5.76122"
                           zFract="0.29940043"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.37899"
                           xFract="0.05232844"
                           y3="0.00851"
                           yFract="0.001175"
                           z3="7.9460"
                           zFract="0.41293959"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.02223"
                           xFract="0.2792162"
                           y3="1.83427"
                           yFract="0.25326392"
                           z3="7.49747"
                           zFract="0.38963028"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.09048"
                           xFract="0.97900677"
                           y3="3.44735"
                           yFract="0.47598738"
                           z3="4.07158"
                           zFract="0.21159282"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.64335"
                           xFract="0.22690294"
                           y3="5.27188"
                           yFract="0.72790646"
                           z3="3.88061"
                           zFract="0.20166845"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.12301"
                           xFract="0.01698441"
                           y3="5.31333"
                           yFract="0.7336296"
                           z3="5.77841"
                           zFract="0.30029377"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.90164"
                           xFract="0.26256592"
                           y3="3.69571"
                           yFract="0.51027929"
                           z3="5.64335"
                           zFract="0.29327494"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.11469"
                           xFract="0.01583564"
                           y3="3.37488"
                           yFract="0.4659812"
                           z3="7.74099"
                           zFract="0.40228558"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.96895"
                           xFract="0.27185964"
                           y3="5.44039"
                           yFract="0.75117321"
                           z3="7.66354"
                           zFract="0.39826064"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.36337"
                           xFract="0.46439197"
                           y3="7.03014"
                           yFract="0.97067542"
                           z3="3.67675"
                           zFract="0.19107421"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.34736"
                           xFract="0.73832824"
                           y3="1.60787"
                           yFract="0.2220041"
                           z3="3.72545"
                           zFract="0.19360506"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.61708"
                           xFract="0.49942258"
                           y3="1.7226"
                           yFract="0.23784526"
                           z3="5.59151"
                           zFract="0.2905809"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.55175"
                           xFract="0.76654906"
                           y3="7.06974"
                           yFract="0.97614312"
                           z3="5.67203"
                           zFract="0.29476539"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.58877"
                           xFract="0.49551372"
                           y3="0.02431"
                           yFract="0.00335656"
                           z3="7.62794"
                           zFract="0.39641057"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.51389"
                           xFract="0.76132161"
                           y3="1.65686"
                           yFract="0.22876831"
                           z3="7.23718"
                           zFract="0.37610347"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.90207"
                           xFract="0.53877212"
                           y3="3.87884"
                           yFract="0.53556467"
                           z3="3.88763"
                           zFract="0.20203327"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.64853"
                           xFract="0.77991181"
                           y3="5.46427"
                           yFract="0.7544704"
                           z3="3.58763"
                           zFract="0.1864428"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.7643"
                           xFract="0.51974974"
                           y3="5.42958"
                           yFract="0.74968064"
                           z3="5.80703"
                           zFract="0.3017811"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.50731"
                           xFract="0.76041308"
                           y3="3.73502"
                           yFract="0.51570696"
                           z3="5.79046"
                           zFract="0.30091998"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.78254"
                           xFract="0.5222682"
                           y3="3.31599"
                           yFract="0.45785005"
                           z3="7.63173"
                           zFract="0.39660753"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.44307"
                           xFract="0.75154325"
                           y3="5.20772"
                           yFract="0.71904767"
                           z3="7.60726"
                           zFract="0.39533587"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s4;s3s4s5;s5;;;s7s9;s2s3;s11;s11s12;s2s3s6s11s12s13;;s8s13s14;s8s16;s7s10s16s17;s7s10;s8s17s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s8s16;s15s23s24;s6s10s18s26;;s10s27;s27s29;s2s12s14s22s23;s31;s12s14s25s31s32;s22s23s31s32s33;s16s18s33s34;s15s28s34s35;s8s18s20s28s35;s15s30s35s37;s10s27s30s38;s28s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.111">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.25521"
                           xFract="0.03523772"
                           y3="0.06121"
                           yFract="0.00845147"
                           z3="3.87681"
                           zFract="0.20147097"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.93092"
                           xFract="0.26660871"
                           y3="1.93124"
                           yFract="0.2666529"
                           z3="3.62653"
                           zFract="0.18846436"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.10206"
                           xFract="0.01409177"
                           y3="1.81999"
                           yFract="0.25129223"
                           z3="5.6710"
                           zFract="0.29471186"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.8812"
                           xFract="0.2597437"
                           y3="7.02982"
                           yFract="0.97063123"
                           z3="5.75275"
                           zFract="0.29896026"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.36406"
                           xFract="0.05026701"
                           y3="0.00423"
                           yFract="0.00058405"
                           z3="7.93798"
                           zFract="0.41252281"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.02594"
                           xFract="0.27972845"
                           y3="1.82499"
                           yFract="0.2519826"
                           z3="7.49554"
                           zFract="0.38952998"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.09455"
                           xFract="0.97956872"
                           y3="3.45053"
                           yFract="0.47642645"
                           z3="4.05278"
                           zFract="0.21061582"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.63903"
                           xFract="0.22630646"
                           y3="5.26991"
                           yFract="0.72763445"
                           z3="3.8798"
                           zFract="0.20162636"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.11344"
                           xFract="0.01566305"
                           y3="5.30719"
                           yFract="0.73278183"
                           z3="5.76931"
                           zFract="0.29982086"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.89898"
                           xFract="0.26219865"
                           y3="3.69254"
                           yFract="0.5098416"
                           z3="5.63187"
                           zFract="0.29267834"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.12205"
                           xFract="0.01685186"
                           y3="3.37819"
                           yFract="0.46643822"
                           z3="7.74249"
                           zFract="0.40236354"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.96124"
                           xFract="0.2707951"
                           y3="5.46188"
                           yFract="0.75414041"
                           z3="7.66696"
                           zFract="0.39843838"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.37178"
                           xFract="0.46555317"
                           y3="7.01952"
                           yFract="0.96920908"
                           z3="3.67331"
                           zFract="0.19089544"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.35184"
                           xFract="0.73894681"
                           y3="1.60947"
                           yFract="0.22222501"
                           z3="3.72946"
                           zFract="0.19381345"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.63049"
                           xFract="0.50127414"
                           y3="1.73687"
                           yFract="0.23981557"
                           z3="5.5749"
                           zFract="0.28971771"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.56148"
                           xFract="0.76789252"
                           y3="7.08169"
                           yFract="0.9777931"
                           z3="5.69218"
                           zFract="0.29581255"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.60676"
                           xFract="0.49799766"
                           y3="0.02815"
                           yFract="0.00388677"
                           z3="7.62358"
                           zFract="0.39618399"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.51706"
                           xFract="0.7617593"
                           y3="1.64567"
                           yFract="0.22722327"
                           z3="7.23949"
                           zFract="0.37622351"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.89057"
                           xFract="0.53718427"
                           y3="3.87874"
                           yFract="0.53555087"
                           z3="3.87585"
                           zFract="0.20142108"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.64494"
                           xFract="0.77941613"
                           y3="5.45322"
                           yFract="0.75294469"
                           z3="3.58896"
                           zFract="0.18651191"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.75727"
                           xFract="0.51877909"
                           y3="5.43273"
                           yFract="0.75011557"
                           z3="5.79565"
                           zFract="0.3011897"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.49784"
                           xFract="0.75910553"
                           y3="3.72591"
                           yFract="0.51444911"
                           z3="5.77603"
                           zFract="0.30017008"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.76225"
                           xFract="0.51946669"
                           y3="3.31618"
                           yFract="0.45787629"
                           z3="7.62339"
                           zFract="0.39617412"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.43891"
                           xFract="0.75096886"
                           y3="5.20579"
                           yFract="0.71878119"
                           z3="7.61439"
                           zFract="0.39570641"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
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                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
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                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
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                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
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                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a37" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s4;s3s4s5;s5;;;s7s9;s2s3;s11;s11s12;s2s3s6s11s12s13;;s8s13s14;s8s16;s6s7s10s16s17;s7s10;s8s17;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s8s16;s15s23s24;s6s10s18s26;;s10s27;s27s29;s2s12s14s22s23;s31;s12s14s25s31s32;s22s23s31s32s33;s16s18s33s34;s15s28s34s35;s8s18s20s25s28s35;s15s30s35s37;s10s27s30s38;s28s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.112">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.25586"
                           xFract="0.03532746"
                           y3="0.05337"
                           yFract="0.00736898"
                           z3="3.87679"
                           zFract="0.20146993"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.93223"
                           xFract="0.26678959"
                           y3="1.93669"
                           yFract="0.2674054"
                           z3="3.64946"
                           zFract="0.18965599"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.11181"
                           xFract="0.01543799"
                           y3="1.82533"
                           yFract="0.25202954"
                           z3="5.65989"
                           zFract="0.29413449"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.88484"
                           xFract="0.26024629"
                           y3="7.03473"
                           yFract="0.97130917"
                           z3="5.74445"
                           zFract="0.29852892"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.34858"
                           xFract="0.04812963"
                           y3="0.0003"
                           yFract="0.00004142"
                           z3="7.92872"
                           zFract="0.41204158"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.02834"
                           xFract="0.28005982"
                           y3="1.81526"
                           yFract="0.25063914"
                           z3="7.49325"
                           zFract="0.38941097"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.09914"
                           xFract="0.98020248"
                           y3="3.45419"
                           yFract="0.4769318"
                           z3="4.03181"
                           zFract="0.20952605"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.63529"
                           xFract="0.22579007"
                           y3="5.2680"
                           yFract="0.72737073"
                           z3="3.87764"
                           zFract="0.2015141"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.10323"
                           xFract="0.01425332"
                           y3="5.30168"
                           yFract="0.73202105"
                           z3="5.76108"
                           zFract="0.29939316"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.89689"
                           xFract="0.26191007"
                           y3="3.68829"
                           yFract="0.50925478"
                           z3="5.62137"
                           zFract="0.29213267"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.12923"
                           xFract="0.01784323"
                           y3="3.38191"
                           yFract="0.46695185"
                           z3="7.74305"
                           zFract="0.40239264"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.95358"
                           xFract="0.26973746"
                           y3="5.48205"
                           yFract="0.75692535"
                           z3="7.67004"
                           zFract="0.39859844"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.38123"
                           xFract="0.46685796"
                           y3="7.00956"
                           yFract="0.96783387"
                           z3="3.67054"
                           zFract="0.19075148"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.35644"
                           xFract="0.73958195"
                           y3="1.61128"
                           yFract="0.22247493"
                           z3="3.73362"
                           zFract="0.19402964"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.64392"
                           xFract="0.50312847"
                           y3="1.7510"
                           yFract="0.24176654"
                           z3="5.55811"
                           zFract="0.28884516"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.5713"
                           xFract="0.7692484"
                           y3="7.09355"
                           yFract="0.97943065"
                           z3="5.71188"
                           zFract="0.29683632"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62537"
                           xFract="0.50056721"
                           y3="0.03175"
                           yFract="0.00438383"
                           z3="7.61868"
                           zFract="0.39592935"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.52041"
                           xFract="0.76222184"
                           y3="1.63466"
                           yFract="0.22570308"
                           z3="7.24265"
                           zFract="0.37638773"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.87805"
                           xFract="0.5354556"
                           y3="3.87745"
                           yFract="0.53537275"
                           z3="3.86358"
                           zFract="0.20078343"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.64119"
                           xFract="0.77889835"
                           y3="5.44301"
                           yFract="0.75153496"
                           z3="3.59131"
                           zFract="0.18663404"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.74982"
                           xFract="0.51775044"
                           y3="5.43592"
                           yFract="0.75055602"
                           z3="5.78431"
                           zFract="0.30060038"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.48809"
                           xFract="0.75775931"
                           y3="3.71567"
                           yFract="0.51303523"
                           z3="5.7617"
                           zFract="0.29942538"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.74241"
                           xFract="0.51672732"
                           y3="3.31757"
                           yFract="0.45806821"
                           z3="7.61457"
                           zFract="0.39571576"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.43515"
                           xFract="0.75044971"
                           y3="5.20476"
                           yFract="0.71863897"
                           z3="7.62171"
                           zFract="0.39608681"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a37" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s4;s3s4s5;s5;;;s7s9;s2s3;s11;s11s12;s2s3s6s11s12s13;;s8s13s14;s8s16;s6s7s10s16s17;s7s10;s8s17;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s8s16;s15s23s24;s6s10s18s26;;s10s27;s27s29;s2s12s14s22s23;s31;s12s14s25s31s32;s22s23s31s32s33;s16s18s33s34;s15s28s34s35;s8s18s20s25s28s35;s15s30s35s37;s10s27s30s38;s28s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.113">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.25566"
                           xFract="0.03529985"
                           y3="0.04561"
                           yFract="0.00629753"
                           z3="3.87623"
                           zFract="0.20144083"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.93346"
                           xFract="0.26695942"
                           y3="1.94206"
                           yFract="0.26814685"
                           z3="3.67281"
                           zFract="0.19086945"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.12195"
                           xFract="0.01683805"
                           y3="1.82968"
                           yFract="0.25263016"
                           z3="5.64958"
                           zFract="0.2935987"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.88831"
                           xFract="0.2607254"
                           y3="7.04061"
                           yFract="0.97212105"
                           z3="5.73636"
                           zFract="0.2981085"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.33253"
                           xFract="0.04591355"
                           y3="7.23928"
                           yFract="0.99955209"
                           z3="7.91825"
                           zFract="0.41149747"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.02937"
                           xFract="0.28020204"
                           y3="1.80503"
                           yFract="0.24922665"
                           z3="7.49059"
                           zFract="0.38927274"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.10419"
                           xFract="0.98089975"
                           y3="3.45826"
                           yFract="0.47749376"
                           z3="4.00883"
                           zFract="0.20833182"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.63215"
                           xFract="0.22535652"
                           y3="5.26617"
                           yFract="0.72711806"
                           z3="3.87414"
                           zFract="0.20133222"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.09243"
                           xFract="0.01276213"
                           y3="5.29681"
                           yFract="0.73134863"
                           z3="5.75375"
                           zFract="0.29901223"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.89538"
                           xFract="0.26170158"
                           y3="3.68301"
                           yFract="0.50852576"
                           z3="5.61194"
                           zFract="0.29164261"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.13622"
                           xFract="0.01880836"
                           y3="3.38601"
                           yFract="0.46751795"
                           z3="7.74266"
                           zFract="0.40237237"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.94606"
                           xFract="0.26869914"
                           y3="5.50086"
                           yFract="0.75952251"
                           z3="7.67272"
                           zFract="0.39873771"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.39167"
                           xFract="0.46829945"
                           y3="7.00034"
                           yFract="0.96656083"
                           z3="3.66844"
                           zFract="0.19064235"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.3612"
                           xFract="0.74023918"
                           y3="1.61328"
                           yFract="0.22275107"
                           z3="3.73786"
                           zFract="0.19424999"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.65729"
                           xFract="0.50497451"
                           y3="1.76492"
                           yFract="0.24368853"
                           z3="5.54131"
                           zFract="0.2879721"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.58117"
                           xFract="0.77061118"
                           y3="7.10513"
                           yFract="0.98102954"
                           z3="5.73098"
                           zFract="0.29782891"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.6445"
                           xFract="0.50320855"
                           y3="0.03506"
                           yFract="0.00484085"
                           z3="7.61323"
                           zFract="0.39564612"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.52396"
                           xFract="0.762712"
                           y3="1.6241"
                           yFract="0.22424503"
                           z3="7.24668"
                           zFract="0.37659717"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.86456"
                           xFract="0.53359298"
                           y3="3.87498"
                           yFract="0.53503171"
                           z3="3.85084"
                           zFract="0.20012136"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.6373"
                           xFract="0.77836125"
                           y3="5.43371"
                           yFract="0.75025088"
                           z3="3.59466"
                           zFract="0.18680813"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.74207"
                           xFract="0.51668037"
                           y3="5.43913"
                           yFract="0.75099924"
                           z3="5.7731"
                           zFract="0.30001781"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.4781"
                           xFract="0.75637996"
                           y3="3.70441"
                           yFract="0.51148053"
                           z3="5.74757"
                           zFract="0.29869107"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.72315"
                           xFract="0.51406802"
                           y3="3.32018"
                           yFract="0.45842858"
                           z3="7.60527"
                           zFract="0.39523245"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.43178"
                           xFract="0.7499844"
                           y3="5.20454"
                           yFract="0.7186086"
                           z3="7.62905"
                           zFract="0.39646826"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a37" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s4;s3s5;s5s6;;s8;s7;s2s3;s11;s11s12;s2s3s6s11s12s13;;s8s13s14;s8s16;s6s7s10s16s17;s7s10;s8s9s17;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s8s16;s15s23s24;s6s10s18s26;;s10;s27s29;s2s12s14s22s23;s31;s12s14s25s31s32;s22s23s31s32s33;s16s18s33s34;s15s34s35;s8s18s20s25s28s35;s15s27s30s35s37;s10s27s30s38;s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.114">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.25458"
                           xFract="0.03515073"
                           y3="0.03798"
                           yFract="0.00524403"
                           z3="3.8751"
                           zFract="0.20138211"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.93464"
                           xFract="0.26712235"
                           y3="1.94725"
                           yFract="0.26886345"
                           z3="3.69636"
                           zFract="0.1920933"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.13236"
                           xFract="0.0182754"
                           y3="1.83309"
                           yFract="0.25310099"
                           z3="5.64011"
                           zFract="0.29310656"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.89157"
                           xFract="0.26117552"
                           y3="7.04742"
                           yFract="0.97306133"
                           z3="5.72851"
                           zFract="0.29770055"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.31588"
                           xFract="0.04361463"
                           y3="7.23617"
                           yFract="0.99912268"
                           z3="7.90658"
                           zFract="0.410891"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.02901"
                           xFract="0.28015233"
                           y3="1.79424"
                           yFract="0.24773684"
                           z3="7.48751"
                           zFract="0.38911268"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.10963"
                           xFract="0.98165087"
                           y3="3.46269"
                           yFract="0.47810542"
                           z3="3.98401"
                           zFract="0.20704197"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.62966"
                           xFract="0.22501272"
                           y3="5.26449"
                           yFract="0.7268861"
                           z3="3.86931"
                           zFract="0.20108121"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.08115"
                           xFract="0.01120466"
                           y3="5.29255"
                           yFract="0.73076044"
                           z3="5.74735"
                           zFract="0.29867963"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.89442"
                           xFract="0.26156903"
                           y3="3.6768"
                           yFract="0.50766832"
                           z3="5.60365"
                           zFract="0.2912118"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.14301"
                           xFract="0.01974588"
                           y3="3.39049"
                           yFract="0.46813652"
                           z3="7.74129"
                           zFract="0.40230117"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.93875"
                           xFract="0.26768983"
                           y3="5.51826"
                           yFract="0.76192499"
                           z3="7.67496"
                           zFract="0.39885412"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.40305"
                           xFract="0.46987072"
                           y3="6.99191"
                           yFract="0.96539687"
                           z3="3.6670"
                           zFract="0.19056752"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.36613"
                           xFract="0.74091988"
                           y3="1.61544"
                           yFract="0.22304931"
                           z3="3.74211"
                           zFract="0.19447085"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.67054"
                           xFract="0.50680398"
                           y3="1.77854"
                           yFract="0.24556909"
                           z3="5.52465"
                           zFract="0.28710631"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.59104"
                           xFract="0.77197397"
                           y3="7.11622"
                           yFract="0.98256078"
                           z3="5.74931"
                           zFract="0.29878149"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.66403"
                           xFract="0.50590512"
                           y3="0.03804"
                           yFract="0.00525231"
                           z3="7.60721"
                           zFract="0.39533327"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.52773"
                           xFract="0.76323254"
                           y3="1.6143"
                           yFract="0.22289191"
                           z3="7.25165"
                           zFract="0.37685545"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.85014"
                           xFract="0.53160197"
                           y3="3.87134"
                           yFract="0.53452912"
                           z3="3.83768"
                           zFract="0.19943745"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.63329"
                           xFract="0.77780757"
                           y3="5.42539"
                           yFract="0.74910211"
                           z3="3.5990"
                           zFract="0.18703368"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.73415"
                           xFract="0.51558683"
                           y3="5.44232"
                           yFract="0.75143969"
                           z3="5.76209"
                           zFract="0.29944564"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.46797"
                           xFract="0.75498127"
                           y3="3.69224"
                           yFract="0.50980017"
                           z3="5.73372"
                           zFract="0.29797131"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.70462"
                           xFract="0.51150952"
                           y3="3.32404"
                           yFract="0.45896154"
                           z3="7.59548"
                           zFract="0.39472369"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.42877"
                           xFract="0.7495688"
                           y3="5.20503"
                           yFract="0.71867625"
                           z3="7.63627"
                           zFract="0.39684347"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a37" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s4;s5;s5s6;;;s7;s2s3;s11;s11s12;s2s3s6s11s12s13;;s8s13s14;s8s16;s6s7s10s16s17;s7s10;s8s9s17;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s8s16;s15s23s24;s6s10s18s26;;s10;s27s29;s2s12s14s22s23;s31;s12s14s25s31s32;s22s23s31s32s33;s16s18s33s34;s15s34s35;s8s18s20s25s28s35;s15s27s30s35s37;s10s27s30s38;s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.115">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.25263"
                           xFract="0.03488149"
                           y3="0.03055"
                           yFract="0.00421814"
                           z3="3.87341"
                           zFract="0.20129428"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.93575"
                           xFract="0.26727561"
                           y3="1.95217"
                           yFract="0.26954277"
                           z3="3.71986"
                           zFract="0.19331456"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.1429"
                           xFract="0.01973069"
                           y3="1.83562"
                           yFract="0.25345032"
                           z3="5.6315"
                           zFract="0.29265911"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.8946"
                           xFract="0.26159389"
                           y3="7.05512"
                           yFract="0.97412449"
                           z3="5.72092"
                           zFract="0.29730611"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.29864"
                           xFract="0.04123424"
                           y3="7.23352"
                           yFract="0.99875679"
                           z3="7.89374"
                           zFract="0.41022373"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.02726"
                           xFract="0.27991071"
                           y3="1.78287"
                           yFract="0.24616694"
                           z3="7.4840"
                           zFract="0.38893027"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.11541"
                           xFract="0.98244894"
                           y3="3.46742"
                           yFract="0.47875851"
                           z3="3.95756"
                           zFract="0.20566741"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.62783"
                           xFract="0.22476004"
                           y3="5.26298"
                           yFract="0.72667761"
                           z3="3.86323"
                           zFract="0.20076524"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.06948"
                           xFract="0.00959334"
                           y3="5.28889"
                           yFract="0.73025509"
                           z3="5.74186"
                           zFract="0.29839433"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.89399"
                           xFract="0.26150966"
                           y3="3.66978"
                           yFract="0.50669905"
                           z3="5.59657"
                           zFract="0.29084386"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.14961"
                           xFract="0.02065716"
                           y3="3.3953"
                           yFract="0.46880066"
                           z3="7.73891"
                           zFract="0.40217749"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.93172"
                           xFract="0.26671917"
                           y3="5.53424"
                           yFract="0.7641314"
                           z3="7.67672"
                           zFract="0.39894559"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.41528"
                           xFract="0.47155936"
                           y3="6.98433"
                           yFract="0.96435027"
                           z3="3.6662"
                           zFract="0.19052594"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.37128"
                           xFract="0.74163096"
                           y3="1.61775"
                           yFract="0.22336826"
                           z3="3.7463"
                           zFract="0.1946886"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.68358"
                           xFract="0.50860446"
                           y3="1.79179"
                           yFract="0.24739856"
                           z3="5.50832"
                           zFract="0.28625767"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.60087"
                           xFract="0.77333123"
                           y3="7.12663"
                           yFract="0.98399812"
                           z3="5.76669"
                           zFract="0.2996847"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.68384"
                           xFract="0.50864036"
                           y3="0.04061"
                           yFract="0.00560716"
                           z3="7.60065"
                           zFract="0.39499236"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.53174"
                           xFract="0.76378622"
                           y3="1.60554"
                           yFract="0.22168239"
                           z3="7.25758"
                           zFract="0.37716362"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.83487"
                           xFract="0.52949359"
                           y3="3.8666"
                           yFract="0.53387465"
                           z3="3.82415"
                           zFract="0.19873432"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.62914"
                           xFract="0.77723457"
                           y3="5.41811"
                           yFract="0.74809693"
                           z3="3.60429"
                           zFract="0.18730859"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.72619"
                           xFract="0.51448777"
                           y3="5.44546"
                           yFract="0.75187324"
                           z3="5.75136"
                           zFract="0.29888803"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.45777"
                           xFract="0.75357293"
                           y3="3.67929"
                           yFract="0.50801212"
                           z3="5.72023"
                           zFract="0.29727025"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.68693"
                           xFract="0.509067"
                           y3="3.32914"
                           yFract="0.45966572"
                           z3="7.58522"
                           zFract="0.39419049"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.4261"
                           xFract="0.74920014"
                           y3="5.20612"
                           yFract="0.71882675"
                           z3="7.6432"
                           zFract="0.39720361"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a37" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s4;s5;s5s6;;;s7;s2s3;s11;s11s12;s2s3s6s11s12s13;;s8s13s14;s8s16;s6s7s10s16s17;s7s10;s8s9;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s8s16;s15s23s24;s6s10s18s26;;s10;s27s29;s2s12s14s22s23;s31;s12s14s25s31s32;s22s23s31s32s33;s16s18s27s33s34;s15s34s35;s8s18s20s25s28s35;s15s27s30s35s37;s10s27s30s38;s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.116">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.24981"
                           xFract="0.03449212"
                           y3="0.02334"
                           yFract="0.00322263"
                           z3="3.87115"
                           zFract="0.20117683"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.93679"
                           xFract="0.2674192"
                           y3="1.95671"
                           yFract="0.27016963"
                           z3="3.74307"
                           zFract="0.19452074"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.15345"
                           xFract="0.02118737"
                           y3="1.83734"
                           yFract="0.2536878"
                           z3="5.62374"
                           zFract="0.29225584"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.89738"
                           xFract="0.26197773"
                           y3="7.06366"
                           yFract="0.97530364"
                           z3="5.71361"
                           zFract="0.29692622"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.28079"
                           xFract="0.03876963"
                           y3="7.23134"
                           yFract="0.99845579"
                           z3="7.87979"
                           zFract="0.40949877"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.02419"
                           xFract="0.27948682"
                           y3="1.7709"
                           yFract="0.24451421"
                           z3="7.48005"
                           zFract="0.38872499"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.12146"
                           xFract="0.98328428"
                           y3="3.47235"
                           yFract="0.47943921"
                           z3="3.92971"
                           zFract="0.20422009"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.62668"
                           xFract="0.22460126"
                           y3="5.26167"
                           yFract="0.72649673"
                           z3="3.85596"
                           zFract="0.20038743"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.05753"
                           xFract="0.00794336"
                           y3="5.28579"
                           yFract="0.72982706"
                           z3="5.73729"
                           zFract="0.29815683"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.89402"
                           xFract="0.2615138"
                           y3="3.66209"
                           yFract="0.50563726"
                           z3="5.59073"
                           zFract="0.29054037"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.1560"
                           xFract="0.02153945"
                           y3="3.40043"
                           yFract="0.46950897"
                           z3="7.73552"
                           zFract="0.40200132"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.92504"
                           xFract="0.26579684"
                           y3="5.54877"
                           yFract="0.76613761"
                           z3="7.67796"
                           zFract="0.39901003"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.42828"
                           xFract="0.47335432"
                           y3="6.97765"
                           yFract="0.96342794"
                           z3="3.66604"
                           zFract="0.19051763"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.37666"
                           xFract="0.74237379"
                           y3="1.62017"
                           yFract="0.2237024"
                           z3="3.75034"
                           zFract="0.19489855"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.69633"
                           xFract="0.51036489"
                           y3="1.80457"
                           yFract="0.24916314"
                           z3="5.49248"
                           zFract="0.28543449"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.61063"
                           xFract="0.77467883"
                           y3="7.13615"
                           yFract="0.98531258"
                           z3="5.78295"
                           zFract="0.3005297"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.70379"
                           xFract="0.51139492"
                           y3="0.04274"
                           yFract="0.00590126"
                           z3="7.59356"
                           zFract="0.39462391"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.53599"
                           xFract="0.76437303"
                           y3="1.5981"
                           yFract="0.22065512"
                           z3="7.26452"
                           zFract="0.37752428"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.81884"
                           xFract="0.52728027"
                           y3="3.86079"
                           yFract="0.53307245"
                           z3="3.81029"
                           zFract="0.19801404"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.62485"
                           xFract="0.77664223"
                           y3="5.41188"
                           yFract="0.74723674"
                           z3="3.61048"
                           zFract="0.18763027"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.71831"
                           xFract="0.51339975"
                           y3="5.4485"
                           yFract="0.75229299"
                           z3="5.74096"
                           zFract="0.29834756"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.4476"
                           xFract="0.75216872"
                           y3="3.66571"
                           yFract="0.50613709"
                           z3="5.70715"
                           zFract="0.29659051"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.67015"
                           xFract="0.50675013"
                           y3="3.33547"
                           yFract="0.46053972"
                           z3="7.5745"
                           zFract="0.39363339"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.42376"
                           xFract="0.74887705"
                           y3="5.20774"
                           yFract="0.71905043"
                           z3="7.64971"
                           zFract="0.39754192"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a37" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s4;s5;s5s6;;;s7;s2s3;s11;s11s12;s2s3s6s11s12s13;;s8s13s14;s8s16;s6s7s10s16s17;s7s10;s8s9;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s8s16;s15s23s24;s6s10s18s26;;s10;s27s29;s2s12s14s22s23;s31;s12s14s25s31s32;s22s23s31s32s33;s6s16s18s27s33s34;s15s34s35;s8s18s20s25s28s35;s15s27s30s35s37;s10s18s27s30s38;s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.117">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.24612"
                           xFract="0.03398263"
                           y3="0.01642"
                           yFract="0.00226717"
                           z3="3.86834"
                           zFract="0.2010308"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.93775"
                           xFract="0.26755175"
                           y3="1.96078"
                           yFract="0.27073158"
                           z3="3.76573"
                           zFract="0.19569834"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.16386"
                           xFract="0.02262471"
                           y3="1.83834"
                           yFract="0.25382588"
                           z3="5.61683"
                           zFract="0.29189674"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.89988"
                           xFract="0.26232291"
                           y3="7.07295"
                           yFract="0.97658634"
                           z3="5.70659"
                           zFract="0.29656141"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.26236"
                           xFract="0.03622494"
                           y3="7.22962"
                           yFract="0.9982183"
                           z3="7.86477"
                           zFract="0.40871821"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.01985"
                           xFract="0.27888758"
                           y3="1.75834"
                           yFract="0.24278"
                           z3="7.47567"
                           zFract="0.38849737"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.12773"
                           xFract="0.98415"
                           y3="3.47741"
                           yFract="0.48013786"
                           z3="3.90071"
                           zFract="0.20271301"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.62622"
                           xFract="0.22453774"
                           y3="5.26061"
                           yFract="0.72635037"
                           z3="3.84761"
                           zFract="0.1999535"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.0454"
                           xFract="0.00626853"
                           y3="5.2832"
                           yFract="0.72946945"
                           z3="5.73359"
                           zFract="0.29796455"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.89449"
                           xFract="0.2615787"
                           y3="3.65389"
                           yFract="0.50450506"
                           z3="5.58618"
                           zFract="0.29030391"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.16219"
                           xFract="0.02239413"
                           y3="3.40585"
                           yFract="0.47025733"
                           z3="7.73112"
                           zFract="0.40177266"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.91877"
                           xFract="0.26493112"
                           y3="5.56187"
                           yFract="0.76794637"
                           z3="7.67865"
                           zFract="0.39904588"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.44196"
                           xFract="0.47524316"
                           y3="6.97194"
                           yFract="0.96263954"
                           z3="3.66646"
                           zFract="0.19053945"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.38233"
                           xFract="0.74315667"
                           y3="1.6227"
                           yFract="0.22405173"
                           z3="3.75416"
                           zFract="0.19509707"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.70872"
                           xFract="0.51207562"
                           y3="1.81678"
                           yFract="0.25084901"
                           z3="5.47733"
                           zFract="0.28464717"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.62028"
                           xFract="0.77601124"
                           y3="7.14464"
                           yFract="0.98648482"
                           z3="5.79791"
                           zFract="0.30130715"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.72372"
                           xFract="0.51414673"
                           y3="0.04437"
                           yFract="0.00612632"
                           z3="7.58597"
                           zFract="0.39422947"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.54052"
                           xFract="0.7649985"
                           y3="1.59225"
                           yFract="0.21984739"
                           z3="7.27249"
                           zFract="0.37793847"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.80216"
                           xFract="0.5249772"
                           y3="3.85399"
                           yFract="0.53213355"
                           z3="3.79617"
                           zFract="0.19728025"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.62043"
                           xFract="0.77603195"
                           y3="5.40672"
                           yFract="0.74652428"
                           z3="3.61752"
                           zFract="0.18799613"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.71061"
                           xFract="0.51233658"
                           y3="5.4514"
                           yFract="0.7526934"
                           z3="5.73095"
                           zFract="0.29782735"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.43757"
                           xFract="0.75078384"
                           y3="3.65164"
                           yFract="0.50419439"
                           z3="5.69451"
                           zFract="0.29593363"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.65432"
                           xFract="0.50456443"
                           y3="3.34298"
                           yFract="0.46157665"
                           z3="7.56334"
                           zFract="0.39305343"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.42174"
                           xFract="0.74859814"
                           y3="5.2098"
                           yFract="0.71933486"
                           z3="7.6557"
                           zFract="0.39785321"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a25 a37" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s4;s5;s5s6;;;s7;s2s3;s11;s11s12;s2s3s6s11s12s13;;s8s13s14;s8s16;s6s7s10s16s17;s7s10;s8s9;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s8s16;s15s23s24;s6s10s18s26;;s10;s27s29;s2s12s14s22s23;s31;s12s14s25s31s32;s22s23s31s32s33;s6s16s18s27s33s34;s15s25s34s35;s8s18s20s25s28s35;s15s27s30s35s37;s10s18s27s30s38;s28s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.118">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.2416"
                           xFract="0.03335854"
                           y3="0.00982"
                           yFract="0.00135588"
                           z3="3.86499"
                           zFract="0.20085671"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.93862"
                           xFract="0.26767188"
                           y3="1.96426"
                           yFract="0.27121208"
                           z3="3.78758"
                           zFract="0.19683385"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.17399"
                           xFract="0.02402339"
                           y3="1.83868"
                           yFract="0.25387282"
                           z3="5.61076"
                           zFract="0.29158129"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.90209"
                           xFract="0.26262806"
                           y3="7.08293"
                           yFract="0.97796431"
                           z3="5.69987"
                           zFract="0.29621218"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.24338"
                           xFract="0.03360431"
                           y3="7.22834"
                           yFract="0.99804157"
                           z3="7.84877"
                           zFract="0.40788672"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.01434"
                           xFract="0.2781268"
                           y3="1.74523"
                           yFract="0.24096986"
                           z3="7.47086"
                           zFract="0.3882474"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.13415"
                           xFract="0.98503643"
                           y3="3.48254"
                           yFract="0.48084618"
                           z3="3.87083"
                           zFract="0.2011602"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.62646"
                           xFract="0.22457088"
                           y3="5.25982"
                           yFract="0.72624129"
                           z3="3.83833"
                           zFract="0.19947123"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.03324"
                           xFract="0.00458956"
                           y3="5.28106"
                           yFract="0.72917397"
                           z3="5.73072"
                           zFract="0.2978154"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.89533"
                           xFract="0.26169468"
                           y3="3.64539"
                           yFract="0.50333144"
                           z3="5.58294"
                           zFract="0.29013554"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.16817"
                           xFract="0.02321981"
                           y3="3.41156"
                           yFract="0.47104573"
                           z3="7.72572"
                           zFract="0.40149203"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.91295"
                           xFract="0.26412753"
                           y3="5.57357"
                           yFract="0.76956183"
                           z3="7.67877"
                           zFract="0.39905212"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.45621"
                           xFract="0.47721071"
                           y3="6.96723"
                           yFract="0.96198922"
                           z3="3.66745"
                           zFract="0.1905909"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.38831"
                           xFract="0.74398235"
                           y3="1.62529"
                           yFract="0.22440934"
                           z3="3.75767"
                           zFract="0.19527948"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.72065"
                           xFract="0.51372284"
                           y3="1.8283"
                           yFract="0.25243962"
                           z3="5.46302"
                           zFract="0.2839035"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.62976"
                           xFract="0.77732017"
                           y3="7.15193"
                           yFract="0.98749138"
                           z3="5.81142"
                           zFract="0.30200924"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.74346"
                           xFract="0.51687229"
                           y3="0.04545"
                           yFract="0.00627544"
                           z3="7.57792"
                           zFract="0.39381112"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.54531"
                           xFract="0.76565987"
                           y3="1.58821"
                           yFract="0.21928957"
                           z3="7.28152"
                           zFract="0.37840774"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.78497"
                           xFract="0.52260372"
                           y3="3.8463"
                           yFract="0.53107176"
                           z3="3.78182"
                           zFract="0.19653451"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.61585"
                           xFract="0.77539957"
                           y3="5.40263"
                           yFract="0.74595956"
                           z3="3.62535"
                           zFract="0.18840304"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.70319"
                           xFract="0.51131208"
                           y3="5.45411"
                           yFract="0.75306758"
                           z3="5.72138"
                           zFract="0.29733002"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.4278"
                           xFract="0.74943487"
                           y3="3.63723"
                           yFract="0.50220476"
                           z3="5.68235"
                           zFract="0.2953017"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.63946"
                           xFract="0.50251266"
                           y3="3.35159"
                           yFract="0.46276547"
                           z3="7.55177"
                           zFract="0.39245215"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.4200"
                           xFract="0.74835789"
                           y3="5.21224"
                           yFract="0.71967176"
                           z3="7.66105"
                           zFract="0.39813124"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a25 a37" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s4;s5;s5s6;;;s7;s2s3;s11;s11s12;s2s3s6s11s12s13;;s8s13s14;s8s16;s6s7s10s16s17;s7s10;s8s9;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s8s16;s15s23s24;s6s10s18s26;;s10;s27s29;s2s12s14s22s23;s31;s12s14s25s31s32;s15s22s23s31s32s33;s6s16s18s27s33s34;s15s25s34s35;s8s18s20s25s28s35;s15s27s30s35s37;s10s18s27s30s38;s28s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.119">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.23626"
                           xFract="0.03262122"
                           y3="0.00357"
                           yFract="0.00049292"
                           z3="3.86112"
                           zFract="0.20065559"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.93939"
                           xFract="0.26777819"
                           y3="1.96705"
                           yFract="0.27159731"
                           z3="3.80839"
                           zFract="0.1979153"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.18369"
                           xFract="0.02536271"
                           y3="1.83844"
                           yFract="0.25383968"
                           z3="5.60551"
                           zFract="0.29130846"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.90402"
                           xFract="0.26289454"
                           y3="7.09351"
                           yFract="0.97942513"
                           z3="5.69343"
                           zFract="0.29587751"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.22391"
                           xFract="0.03091602"
                           y3="7.22746"
                           yFract="0.99792006"
                           z3="7.83182"
                           zFract="0.40700586"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.0078"
                           xFract="0.2772238"
                           y3="1.73161"
                           yFract="0.2390893"
                           z3="7.46564"
                           zFract="0.38797613"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.14068"
                           xFract="0.98593805"
                           y3="3.48766"
                           yFract="0.48155312"
                           z3="3.84031"
                           zFract="0.19957413"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.62738"
                           xFract="0.22469791"
                           y3="5.25933"
                           yFract="0.72617364"
                           z3="3.82825"
                           zFract="0.19894739"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.02115"
                           xFract="0.00292025"
                           y3="5.2793"
                           yFract="0.72893096"
                           z3="5.72864"
                           zFract="0.29770731"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.89646"
                           xFract="0.2618507"
                           y3="3.63677"
                           yFract="0.50214124"
                           z3="5.58102"
                           zFract="0.29003576"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.17394"
                           xFract="0.02401649"
                           y3="3.41752"
                           yFract="0.47186865"
                           z3="7.71934"
                           zFract="0.40116047"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.90762"
                           xFract="0.2633916"
                           y3="5.58391"
                           yFract="0.77098951"
                           z3="7.67828"
                           zFract="0.39902666"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.47095"
                           xFract="0.47924591"
                           y3="6.96356"
                           yFract="0.96148249"
                           z3="3.66896"
                           zFract="0.19066937"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.39464"
                           xFract="0.74485635"
                           y3="1.62793"
                           yFract="0.22477385"
                           z3="3.76078"
                           zFract="0.1954411"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.73205"
                           xFract="0.51529688"
                           y3="1.83903"
                           yFract="0.25392115"
                           z3="5.44973"
                           zFract="0.28321285"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.63905"
                           xFract="0.77860287"
                           y3="7.15794"
                           yFract="0.9883212"
                           z3="5.82333"
                           zFract="0.30262818"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.76286"
                           xFract="0.51955092"
                           y3="0.04596"
                           yFract="0.00634585"
                           z3="7.56943"
                           zFract="0.39336991"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.55038"
                           xFract="0.7663599"
                           y3="1.58619"
                           yFract="0.21901067"
                           z3="7.29158"
                           zFract="0.37893054"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.7674"
                           xFract="0.52017777"
                           y3="3.83779"
                           yFract="0.52989676"
                           z3="3.76731"
                           zFract="0.19578045"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.61111"
                           xFract="0.7747451"
                           y3="5.39955"
                           yFract="0.74553429"
                           z3="3.63389"
                           zFract="0.18884685"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.69612"
                           xFract="0.5103359"
                           y3="5.45657"
                           yFract="0.75340724"
                           z3="5.71229"
                           zFract="0.29685763"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.4184"
                           xFract="0.74813698"
                           y3="3.62264"
                           yFract="0.50019027"
                           z3="5.6707"
                           zFract="0.29469627"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.62556"
                           xFract="0.50059344"
                           y3="3.36123"
                           yFract="0.46409649"
                           z3="7.53982"
                           zFract="0.39183113"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.41856"
                           xFract="0.74815907"
                           y3="5.21498"
                           yFract="0.72005008"
                           z3="7.66569"
                           zFract="0.39837238"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a25 a37" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s4;s5;s5s6;;;s7;s2s3;s11;s11s12;s2s3s6s11s12s13;;s8s13s14;s8s16;s6s7s10s16s17;s7s10;s8s9;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s8s16;s15s23s24;s6s10s18s26;;s10;s27s29;s2s12s14s22s23;s31;s12s14s25s31s32;s15s22s23s31s32s33;s6s16s18s27s33s34;s15s25s34s35;s8s18s20s25s28s35;s15s27s30s35s37;s10s18s27s30s38;s28s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.120">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.23015"
                           xFract="0.0317776"
                           y3="7.24024"
                           yFract="0.99968464"
                           z3="3.85678"
                           zFract="0.20043005"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.94004"
                           xFract="0.26786794"
                           y3="1.96903"
                           yFract="0.27187069"
                           z3="3.82791"
                           zFract="0.19892972"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.19282"
                           xFract="0.02662332"
                           y3="1.8377"
                           yFract="0.25373751"
                           z3="5.60106"
                           zFract="0.2910772"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.90564"
                           xFract="0.26311822"
                           y3="7.1046"
                           yFract="0.98095636"
                           z3="5.68726"
                           zFract="0.29555686"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.20402"
                           xFract="0.02816974"
                           y3="7.22694"
                           yFract="0.99784826"
                           z3="7.81401"
                           zFract="0.4060803"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.00037"
                           xFract="0.27619791"
                           y3="1.71757"
                           yFract="0.23715075"
                           z3="7.46006"
                           zFract="0.38768615"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.14728"
                           xFract="0.98684934"
                           y3="3.4927"
                           yFract="0.48224901"
                           z3="3.80943"
                           zFract="0.19796935"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.62897"
                           xFract="0.22491745"
                           y3="5.25916"
                           yFract="0.72615017"
                           z3="3.81754"
                           zFract="0.19839081"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.00925"
                           xFract="0.00127718"
                           y3="5.27786"
                           yFract="0.72873214"
                           z3="5.72728"
                           zFract="0.29763663"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.89784"
                           xFract="0.26204124"
                           y3="3.62824"
                           yFract="0.50096348"
                           z3="5.58042"
                           zFract="0.29000458"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.17952"
                           xFract="0.02478694"
                           y3="3.42372"
                           yFract="0.4727247"
                           z3="7.71199"
                           zFract="0.4007785"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.90281"
                           xFract="0.26272747"
                           y3="5.59292"
                           yFract="0.77223355"
                           z3="7.67717"
                           zFract="0.39896897"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.48606"
                           xFract="0.4813322"
                           y3="6.96094"
                           yFract="0.96112074"
                           z3="3.67097"
                           zFract="0.19077383"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.40135"
                           xFract="0.74578282"
                           y3="1.63059"
                           yFract="0.22514112"
                           z3="3.76343"
                           zFract="0.19557881"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.74284"
                           xFract="0.51678669"
                           y3="1.84884"
                           yFract="0.25527565"
                           z3="5.4376"
                           zFract="0.28258247"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.64811"
                           xFract="0.77985382"
                           y3="7.1626"
                           yFract="0.98896462"
                           z3="5.83356"
                           zFract="0.30315981"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.78175"
                           xFract="0.52215913"
                           y3="0.04585"
                           yFract="0.00633067"
                           z3="7.56057"
                           zFract="0.39290947"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.55571"
                           xFract="0.76709584"
                           y3="1.58634"
                           yFract="0.21903138"
                           z3="7.30266"
                           zFract="0.37950635"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.74958"
                           xFract="0.5177173"
                           y3="3.82856"
                           yFract="0.52862234"
                           z3="3.75269"
                           zFract="0.19502067"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.60619"
                           xFract="0.77406578"
                           y3="5.39746"
                           yFract="0.74524572"
                           z3="3.64308"
                           zFract="0.18932444"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.68947"
                           xFract="0.50941771"
                           y3="5.45875"
                           yFract="0.75370824"
                           z3="5.70368"
                           zFract="0.29641018"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.40951"
                           xFract="0.7469095"
                           y3="3.60805"
                           yFract="0.49817577"
                           z3="5.65956"
                           zFract="0.29411734"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.61257"
                           xFract="0.49879987"
                           y3="3.3718"
                           yFract="0.46555593"
                           z3="7.5275"
                           zFract="0.39119089"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.41739"
                           xFract="0.74799752"
                           y3="5.21797"
                           yFract="0.72046292"
                           z3="7.66954"
                           zFract="0.39857245"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a25 a37" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;;s6;s5;;s7;s2s3;s11;s11s12;s2s3s6s11s12s13;;s5s8s13s14;s8s16;s6s7s10s16s17;s7s10;s8s9;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s8s16;s15s23s24;s6s10s18s26;;s10;s27s29;s2s12s14s22s23;s31;s12s14s25s31s32;s15s22s23s31s32s33;s6s16s18s27s33s34;s15s25s34s35;s8s18s20s25s28s35;s15s27s30s35s37;s10s18s27s30s38;s28s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.121">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.22332"
                           xFract="0.03083455"
                           y3="7.23478"
                           yFract="0.99893076"
                           z3="3.85198"
                           zFract="0.2001806"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.94056"
                           xFract="0.26793974"
                           y3="1.97013"
                           yFract="0.27202257"
                           z3="3.84592"
                           zFract="0.19986567"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.20122"
                           xFract="0.02778313"
                           y3="1.83652"
                           yFract="0.25357458"
                           z3="5.59737"
                           zFract="0.29088544"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.90697"
                           xFract="0.26330185"
                           y3="7.11608"
                           yFract="0.98254145"
                           z3="5.68136"
                           zFract="0.29525025"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.18378"
                           xFract="0.02537513"
                           y3="7.2267"
                           yFract="0.99781513"
                           z3="7.79543"
                           zFract="0.40511473"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.9922"
                           xFract="0.27506985"
                           y3="1.70319"
                           yFract="0.23516525"
                           z3="7.45415"
                           zFract="0.38737902"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.15389"
                           xFract="0.987762"
                           y3="3.49764"
                           yFract="0.48293109"
                           z3="3.77843"
                           zFract="0.19635834"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.63123"
                           xFract="0.22522949"
                           y3="5.25935"
                           yFract="0.7261764"
                           z3="3.80633"
                           zFract="0.19780825"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.24018"
                           xFract="0.99967636"
                           y3="5.27666"
                           yFract="0.72856645"
                           z3="5.72658"
                           zFract="0.29760025"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.8994"
                           xFract="0.26225664"
                           y3="3.6200"
                           yFract="0.49982575"
                           z3="5.58114"
                           zFract="0.29004199"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.1849"
                           xFract="0.02552977"
                           y3="3.43015"
                           yFract="0.47361251"
                           z3="7.70371"
                           zFract="0.40034821"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.89855"
                           xFract="0.26213928"
                           y3="5.60069"
                           yFract="0.77330638"
                           z3="7.67544"
                           zFract="0.39887907"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.50145"
                           xFract="0.48345715"
                           y3="6.95942"
                           yFract="0.96091086"
                           z3="3.67341"
                           zFract="0.19090063"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.40847"
                           xFract="0.74676591"
                           y3="1.63324"
                           yFract="0.22550702"
                           z3="3.76556"
                           zFract="0.19568951"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.75292"
                           xFract="0.51817847"
                           y3="1.85761"
                           yFract="0.25648655"
                           z3="5.42675"
                           zFract="0.28201862"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.6569"
                           xFract="0.78106748"
                           y3="7.16591"
                           yFract="0.98942164"
                           z3="5.84205"
                           zFract="0.30360102"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.79999"
                           xFract="0.52467758"
                           y3="0.04512"
                           yFract="0.00622987"
                           z3="7.55136"
                           zFract="0.39243085"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.56129"
                           xFract="0.76786629"
                           y3="1.58876"
                           yFract="0.21936551"
                           z3="7.31467"
                           zFract="0.38013049"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.73167"
                           xFract="0.51524441"
                           y3="3.81871"
                           yFract="0.52726232"
                           z3="3.73804"
                           zFract="0.19425934"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.60109"
                           xFract="0.77336161"
                           y3="5.39628"
                           yFract="0.74508279"
                           z3="3.65283"
                           zFract="0.18983113"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.6833"
                           xFract="0.5085658"
                           y3="5.46058"
                           yFract="0.75396091"
                           z3="5.6956"
                           zFract="0.29599028"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.40124"
                           xFract="0.74576764"
                           y3="3.59362"
                           yFract="0.49618337"
                           z3="5.64895"
                           zFract="0.29356596"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.60047"
                           xFract="0.49712918"
                           y3="3.38318"
                           yFract="0.46712721"
                           z3="7.51488"
                           zFract="0.39053505"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.41648"
                           xFract="0.74787187"
                           y3="5.22115"
                           yFract="0.72090199"
                           z3="7.67255"
                           zFract="0.39872888"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a25 a37" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;;s6;s5;;s7;s2s3;s11;s11s12;s2s3s6s11s12s13;;s5s8s13s14;s15;s6s7s10s16;s7s10;s8s9;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s8s16;s15s23s24;s6s10s18s26;s17;s10;s27s29;s2s12s14s22s23;s31;s12s14s25s31s32;s15s22s23s31s32s33;s6s16s18s27s33s34;s15s17s25s34s35;s8s18s20s25s28s35;s15s17s27s30s35s37;s10s18s27s30s38;s17s28s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.122">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.21581"
                           xFract="0.02979762"
                           y3="7.22975"
                           yFract="0.99823625"
                           z3="3.84677"
                           zFract="0.19990985"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.94091"
                           xFract="0.26798807"
                           y3="1.97025"
                           yFract="0.27203914"
                           z3="3.86222"
                           zFract="0.20071275"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.20876"
                           xFract="0.02882421"
                           y3="1.83496"
                           yFract="0.25335919"
                           z3="5.59442"
                           zFract="0.29073213"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.90802"
                           xFract="0.26344683"
                           y3="7.12787"
                           yFract="0.98416933"
                           z3="5.67569"
                           zFract="0.29495559"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.16329"
                           xFract="0.02254601"
                           y3="7.22665"
                           yFract="0.99780822"
                           z3="7.77615"
                           zFract="0.40411279"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.98344"
                           xFract="0.27386033"
                           y3="1.68857"
                           yFract="0.23314662"
                           z3="7.44796"
                           zFract="0.38705733"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.16049"
                           xFract="0.98867329"
                           y3="3.50242"
                           yFract="0.48359108"
                           z3="3.74754"
                           zFract="0.19475304"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.63412"
                           xFract="0.22562852"
                           y3="5.2599"
                           yFract="0.72625234"
                           z3="3.79477"
                           zFract="0.1972075"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.2290"
                           xFract="0.9981327"
                           y3="5.27563"
                           yFract="0.72842423"
                           z3="5.72647"
                           zFract="0.29759454"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.90105"
                           xFract="0.26248446"
                           y3="3.61224"
                           yFract="0.4987543"
                           z3="5.58313"
                           zFract="0.29014541"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.19009"
                           xFract="0.02624637"
                           y3="3.4368"
                           yFract="0.4745307"
                           z3="7.69453"
                           zFract="0.39987114"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.89482"
                           xFract="0.26162426"
                           y3="5.60727"
                           yFract="0.7742149"
                           z3="7.67305"
                           zFract="0.39875486"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.51704"
                           xFract="0.48560971"
                           y3="6.95897"
                           yFract="0.96084873"
                           z3="3.67626"
                           zFract="0.19104874"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.41602"
                           xFract="0.74780836"
                           y3="1.63587"
                           yFract="0.22587015"
                           z3="3.7671"
                           zFract="0.19576954"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.76223"
                           xFract="0.51946393"
                           y3="1.86523"
                           yFract="0.25753867"
                           z3="5.41729"
                           zFract="0.281527"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.66538"
                           xFract="0.78223835"
                           y3="7.16792"
                           yFract="0.98969917"
                           z3="5.84874"
                           zFract="0.30394869"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.81745"
                           xFract="0.52708835"
                           y3="0.04377"
                           yFract="0.00604347"
                           z3="7.54186"
                           zFract="0.39193715"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.56709"
                           xFract="0.76866711"
                           y3="1.59351"
                           yFract="0.22002136"
                           z3="7.32752"
                           zFract="0.38079828"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.71381"
                           xFract="0.51277842"
                           y3="3.80834"
                           yFract="0.5258305"
                           z3="3.7234"
                           zFract="0.19349852"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.5958"
                           xFract="0.7726312"
                           y3="5.39596"
                           yFract="0.74503861"
                           z3="3.66308"
                           zFract="0.1903638"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.67762"
                           xFract="0.50778154"
                           y3="5.46204"
                           yFract="0.7541625"
                           z3="5.68805"
                           zFract="0.29559792"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.39372"
                           xFract="0.74472932"
                           y3="3.57953"
                           yFract="0.49423792"
                           z3="5.63888"
                           zFract="0.29304264"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.58921"
                           xFract="0.49557447"
                           y3="3.39527"
                           yFract="0.46879651"
                           z3="7.50199"
                           zFract="0.38986518"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.41583"
                           xFract="0.74778213"
                           y3="5.22446"
                           yFract="0.72135902"
                           z3="7.67468"
                           zFract="0.39883957"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a25 a37" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a37 a40" 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"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;;s6;s5;;s7;s2s3;s11;s11s12;s2s3s6s11s12s13;;s5s8s13s14;s15;s6s7s10s16;s7s10;s8s9;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s8s16;s15s23s24;s6s18s26;s17;s10;s27s29;s2s12s14s22s23;s31;s12s14s25s31s32;s15s22s23s31s32s33;s6s16s18s27s33s34;s15s17s25s34s35;s8s18s20s25s28s35;s15s17s27s30s35s37;s10s18s27s30s38;s17s28s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.123">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.20767"
                           xFract="0.02867371"
                           y3="7.22514"
                           yFract="0.99759973"
                           z3="3.84118"
                           zFract="0.19961934"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.9411"
                           xFract="0.2680143"
                           y3="1.96932"
                           yFract="0.27191073"
                           z3="3.87664"
                           zFract="0.20146214"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.21531"
                           xFract="0.02972859"
                           y3="1.83309"
                           yFract="0.25310099"
                           z3="5.59217"
                           zFract="0.2906152"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.90881"
                           xFract="0.26355591"
                           y3="7.13984"
                           yFract="0.98582207"
                           z3="5.67023"
                           zFract="0.29467184"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.14266"
                           xFract="0.01969755"
                           y3="7.22673"
                           yFract="0.99781927"
                           z3="7.75629"
                           zFract="0.4030807"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.97427"
                           xFract="0.2725942"
                           y3="1.6738"
                           yFract="0.23110728"
                           z3="7.44153"
                           zFract="0.38672318"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.16703"
                           xFract="0.98957629"
                           y3="3.50704"
                           yFract="0.48422898"
                           z3="3.71699"
                           zFract="0.19316541"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.63763"
                           xFract="0.22611316"
                           y3="5.26086"
                           yFract="0.72638489"
                           z3="3.78301"
                           zFract="0.19659635"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.21833"
                           xFract="0.99665945"
                           y3="5.27469"
                           yFract="0.72829445"
                           z3="5.72688"
                           zFract="0.29761584"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.90276"
                           xFract="0.26272057"
                           y3="3.60514"
                           yFract="0.49777398"
                           z3="5.58636"
                           zFract="0.29031327"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.19511"
                           xFract="0.0269395"
                           y3="3.44365"
                           yFract="0.47547651"
                           z3="7.68449"
                           zFract="0.39934938"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.89163"
                           xFract="0.26118381"
                           y3="5.61274"
                           yFract="0.77497016"
                           z3="7.6700"
                           zFract="0.39859636"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.53273"
                           xFract="0.48777608"
                           y3="6.95961"
                           yFract="0.9609371"
                           z3="3.67946"
                           zFract="0.19121504"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.42402"
                           xFract="0.74891295"
                           y3="1.63846"
                           yFract="0.22622776"
                           z3="3.76802"
                           zFract="0.19581735"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.77069"
                           xFract="0.52063203"
                           y3="1.87158"
                           yFract="0.25841544"
                           z3="5.40928"
                           zFract="0.28111073"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.6735"
                           xFract="0.7833595"
                           y3="7.16872"
                           yFract="0.98980963"
                           z3="5.85363"
                           zFract="0.30420282"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.83402"
                           xFract="0.52937622"
                           y3="0.04179"
                           yFract="0.00577009"
                           z3="7.5321"
                           zFract="0.39142994"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.57308"
                           xFract="0.76949417"
                           y3="1.60056"
                           yFract="0.22099478"
                           z3="7.34109"
                           zFract="0.38150349"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.69613"
                           xFract="0.51033728"
                           y3="3.79755"
                           yFract="0.52434069"
                           z3="3.70885"
                           zFract="0.19274239"/>
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                           id="a36"
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                           xFract="0.77187456"
                           y3="5.39641"
                           yFract="0.74510074"
                           z3="3.67372"
                           zFract="0.19091674"/>
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                           id="a37"
                           x3="3.67246"
                           xFract="0.50706908"
                           y3="5.46308"
                           yFract="0.7543061"
                           z3="5.68104"
                           zFract="0.29523362"/>
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                           id="a38"
                           x3="5.38707"
                           xFract="0.74381114"
                           y3="3.56594"
                           yFract="0.4923615"
                           z3="5.62933"
                           zFract="0.29254634"/>
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                           id="a39"
                           x3="3.57871"
                           xFract="0.4941247"
                           y3="3.40797"
                           yFract="0.47055005"
                           z3="7.4889"
                           zFract="0.38918491"/>
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                           id="a40"
                           x3="5.41543"
                           xFract="0.7477269"
                           y3="5.22785"
                           yFract="0.72182709"
                           z3="7.67591"
                           zFract="0.39890349"/>
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                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
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                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
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                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a14 a33" order="S"/>
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                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
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                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
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                     <bond atomRefs2="a18 a39" order="S"/>
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                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
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                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a25 a37" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
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                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a40" 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"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;;s6;s5;;s7;s2s3;s11;s11s12;s2s3s6s11s12s13;;s5s8s13s14;s15;s6s7s10s16;s7s10;s8s9;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s8s16;s15s23s24;s6s18s26;s17;s10;s27s29;s2s12s14s22s23;s31;s12s14s25s31s32;s15s22s23s31s32s33;s6s14s16s18s27s33s34;s15s17s25s34s35;s8s18s20s25s28s35;s15s17s26s27s30s35s36s37;s10s18s27s38;s17s28s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.124">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.19897"
                           xFract="0.02747247"
                           y3="7.22096"
                           yFract="0.99702258"
                           z3="3.83526"
                           zFract="0.19931169"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.94108"
                           xFract="0.26801154"
                           y3="1.96728"
                           yFract="0.27162906"
                           z3="3.88905"
                           zFract="0.20210706"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.22076"
                           xFract="0.03048109"
                           y3="1.83095"
                           yFract="0.25280551"
                           z3="5.59059"
                           zFract="0.29053309"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.90935"
                           xFract="0.26363047"
                           y3="7.15188"
                           yFract="0.98748447"
                           z3="5.66493"
                           zFract="0.29439641"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.12201"
                           xFract="0.01684634"
                           y3="7.22682"
                           yFract="0.9978317"
                           z3="7.73593"
                           zFract="0.40202262"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.96482"
                           xFract="0.2712894"
                           y3="1.6590"
                           yFract="0.22906379"
                           z3="7.43494"
                           zFract="0.38638071"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.17349"
                           xFract="0.99046824"
                           y3="3.51146"
                           yFract="0.48483926"
                           z3="3.6870"
                           zFract="0.19160688"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.64172"
                           xFract="0.22667788"
                           y3="5.26224"
                           yFract="0.72657543"
                           z3="3.77119"
                           zFract="0.19598209"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.20827"
                           xFract="0.99527043"
                           y3="5.27378"
                           yFract="0.7281688"
                           z3="5.72774"
                           zFract="0.29766054"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.90445"
                           xFract="0.26295391"
                           y3="3.59884"
                           yFract="0.49690412"
                           z3="5.59076"
                           zFract="0.29054193"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.19997"
                           xFract="0.02761054"
                           y3="3.45069"
                           yFract="0.47644854"
                           z3="7.67363"
                           zFract="0.398785"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.88896"
                           xFract="0.26081515"
                           y3="5.6172"
                           yFract="0.77558597"
                           z3="7.66628"
                           zFract="0.39840304"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.54845"
                           xFract="0.4899466"
                           y3="6.96133"
                           yFract="0.96117458"
                           z3="3.68297"
                           zFract="0.19139745"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.43246"
                           xFract="0.75007829"
                           y3="1.64101"
                           yFract="0.22657985"
                           z3="3.76828"
                           zFract="0.19583086"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.77823"
                           xFract="0.52167311"
                           y3="1.87654"
                           yFract="0.25910028"
                           z3="5.40279"
                           zFract="0.28077346"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.68119"
                           xFract="0.78442129"
                           y3="7.16845"
                           yFract="0.98977235"
                           z3="5.85674"
                           zFract="0.30436444"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.84961"
                           xFract="0.53152879"
                           y3="0.0392"
                           yFract="0.00541248"
                           z3="7.52214"
                           zFract="0.39091234"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.57921"
                           xFract="0.77034056"
                           y3="1.60988"
                           yFract="0.22228162"
                           z3="7.35524"
                           zFract="0.38223884"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.67879"
                           xFract="0.50794309"
                           y3="3.78643"
                           yFract="0.52280531"
                           z3="3.69444"
                           zFract="0.19199352"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.58464"
                           xFract="0.7710903"
                           y3="5.39753"
                           yFract="0.74525538"
                           z3="3.68469"
                           zFract="0.19148683"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.66783"
                           xFract="0.5064298"
                           y3="5.46368"
                           yFract="0.75438894"
                           z3="5.67456"
                           zFract="0.29489686"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.3814"
                           xFract="0.74302826"
                           y3="3.55303"
                           yFract="0.49057897"
                           z3="5.62031"
                           zFract="0.29207759"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.56893"
                           xFract="0.49277434"
                           y3="3.42116"
                           yFract="0.47237123"
                           z3="7.47564"
                           zFract="0.38849581"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.41527"
                           xFract="0.74770481"
                           y3="5.23126"
                           yFract="0.72229792"
                           z3="7.67622"
                           zFract="0.3989196"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a25 a37" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a40" 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"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;;s6;s5;;s7;s2s3;s11;s11s12;s2s3s6s11s12s13;;s5s8s13s14;;s6s7s10s16;s7s10;s8s9;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s8s16;s15s23s24;s6s18s26;s17;s10;s27s29;s2s12s14s22s23;s31;s12s14s25s31s32;s15s22s23s31s32s33;s6s14s16s18s27s33s34;s15s17s25s34s35;s8s18s20s25s28s35;s15s17s26s27s30s35s36s37;s10s18s27s38;s17s28s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.125">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.18978"
                           xFract="0.02620357"
                           y3="7.21718"
                           yFract="0.99650067"
                           z3="3.82905"
                           zFract="0.19898897"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.94085"
                           xFract="0.26797978"
                           y3="1.96408"
                           yFract="0.27118723"
                           z3="3.89933"
                           zFract="0.2026413"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.2250"
                           xFract="0.03106652"
                           y3="1.8286"
                           yFract="0.25248104"
                           z3="5.58964"
                           zFract="0.29048372"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.90967"
                           xFract="0.26367465"
                           y3="7.16385"
                           yFract="0.98913721"
                           z3="5.65975"
                           zFract="0.29412722"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.10148"
                           xFract="0.01401169"
                           y3="7.22685"
                           yFract="0.99783584"
                           z3="7.71519"
                           zFract="0.4009448"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.95523"
                           xFract="0.26996528"
                           y3="1.64427"
                           yFract="0.22702997"
                           z3="7.42824"
                           zFract="0.38603252"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.17986"
                           xFract="0.99134777"
                           y3="3.51567"
                           yFract="0.48542055"
                           z3="3.65775"
                           zFract="0.19008681"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.64637"
                           xFract="0.22731992"
                           y3="5.26408"
                           yFract="0.72682949"
                           z3="3.75943"
                           zFract="0.19537094"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.1989"
                           xFract="0.99397669"
                           y3="5.27285"
                           yFract="0.72804039"
                           z3="5.72898"
                           zFract="0.29772498"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.90607"
                           xFract="0.26317759"
                           y3="3.59345"
                           yFract="0.4961599"
                           z3="5.59625"
                           zFract="0.29082723"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.20467"
                           xFract="0.02825949"
                           y3="3.45792"
                           yFract="0.47744681"
                           z3="7.6620"
                           zFract="0.39818061"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.88678"
                           xFract="0.26051415"
                           y3="5.62072"
                           yFract="0.77607199"
                           z3="7.66186"
                           zFract="0.39817334"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.56412"
                           xFract="0.49211021"
                           y3="6.96413"
                           yFract="0.96156119"
                           z3="3.68675"
                           zFract="0.19159389"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.44136"
                           xFract="0.75130714"
                           y3="1.64351"
                           yFract="0.22692503"
                           z3="3.76785"
                           zFract="0.19580851"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.78478"
                           xFract="0.52257749"
                           y3="1.88004"
                           yFract="0.25958354"
                           z3="5.39784"
                           zFract="0.28051622"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.68838"
                           xFract="0.78541404"
                           y3="7.16725"
                           yFract="0.98960666"
                           z3="5.8581"
                           zFract="0.30443511"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.86415"
                           xFract="0.53353637"
                           y3="0.03605"
                           yFract="0.00497755"
                           z3="7.5120"
                           zFract="0.39038538"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.5854"
                           xFract="0.77119524"
                           y3="1.62138"
                           yFract="0.22386947"
                           z3="7.36982"
                           zFract="0.38299653"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.6619"
                           xFract="0.50561103"
                           y3="3.77507"
                           yFract="0.5212368"
                           z3="3.68021"
                           zFract="0.19125402"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.57879"
                           xFract="0.77028257"
                           y3="5.39923"
                           yFract="0.74549011"
                           z3="3.6959"
                           zFract="0.1920694"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.66372"
                           xFract="0.50586232"
                           y3="5.46381"
                           yFract="0.75440689"
                           z3="5.66861"
                           zFract="0.29458765"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.37682"
                           xFract="0.74239588"
                           y3="3.54093"
                           yFract="0.48890829"
                           z3="5.61181"
                           zFract="0.29163586"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.55982"
                           xFract="0.49151649"
                           y3="3.43474"
                           yFract="0.47424627"
                           z3="7.46229"
                           zFract="0.38780204"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.41535"
                           xFract="0.74771585"
                           y3="5.23467"
                           yFract="0.72276875"
                           z3="7.67561"
                           zFract="0.3988879"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a25 a37" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a40" 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"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;;s6;s5;;s7;s2s3;s11;s11s12;s2s3s6s11s12s13;;s5s13s14;;s6s7s10s16;s7s10s18;s8s9;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s8s16;s15s23s24;s6s18s26;s17;s10;s27s29;s2s12s14s22s23;s31;s12s14s25s31s32;s15s22s23s31s32s33;s6s14s16s18s27s33s34;s15s17s25s34s35;s8s18s20s25s28s35;s15s17s26s27s30s35s36s37;s10s18s27s38;s17s28s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.126">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.18016"
                           xFract="0.02487531"
                           y3="7.2138"
                           yFract="0.99603398"
                           z3="3.82258"
                           zFract="0.19865273"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.94038"
                           xFract="0.26791489"
                           y3="1.95972"
                           yFract="0.27058523"
                           z3="3.90744"
                           zFract="0.20306276"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.22794"
                           xFract="0.03147245"
                           y3="1.82609"
                           yFract="0.25213448"
                           z3="5.58928"
                           zFract="0.29046501"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.90979"
                           xFract="0.26369122"
                           y3="7.17563"
                           yFract="0.99076372"
                           z3="5.65463"
                           zFract="0.29386114"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.08118"
                           xFract="0.0112088"
                           y3="7.22671"
                           yFract="0.99781651"
                           z3="7.69418"
                           zFract="0.39985295"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.94564"
                           xFract="0.26864115"
                           y3="1.6297"
                           yFract="0.22501824"
                           z3="7.42152"
                           zFract="0.38568329"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.18611"
                           xFract="0.99221073"
                           y3="3.51969"
                           yFract="0.48597561"
                           z3="3.62941"
                           zFract="0.18861403"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.65155"
                           xFract="0.22803514"
                           y3="5.26639"
                           yFract="0.72714844"
                           z3="3.74784"
                           zFract="0.19476863"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.1903"
                           xFract="0.99278925"
                           y3="5.27182"
                           yFract="0.72789817"
                           z3="5.73054"
                           zFract="0.29780605"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.90756"
                           xFract="0.26338332"
                           y3="3.58907"
                           yFract="0.49555514"
                           z3="5.60273"
                           zFract="0.29116399"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.20923"
                           xFract="0.0288891"
                           y3="3.46532"
                           yFract="0.47846856"
                           z3="7.64964"
                           zFract="0.39753829"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.88506"
                           xFract="0.26027667"
                           y3="5.62339"
                           yFract="0.77644064"
                           z3="7.65676"
                           zFract="0.3979083"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.57966"
                           xFract="0.49425587"
                           y3="6.96799"
                           yFract="0.96209415"
                           z3="3.69075"
                           zFract="0.19180176"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.45068"
                           xFract="0.75259399"
                           y3="1.64597"
                           yFract="0.22726469"
                           z3="3.76674"
                           zFract="0.19575083"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.79029"
                           xFract="0.52333827"
                           y3="1.88198"
                           yFract="0.2598514"
                           z3="5.39444"
                           zFract="0.28033952"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.69499"
                           xFract="0.7863267"
                           y3="7.16533"
                           yFract="0.98934156"
                           z3="5.85775"
                           zFract="0.30441693"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.87761"
                           xFract="0.53539484"
                           y3="0.03239"
                           yFract="0.0044722"
                           z3="7.50173"
                           zFract="0.38985166"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.5916"
                           xFract="0.77205129"
                           y3="1.63492"
                           yFract="0.22573898"
                           z3="7.38468"
                           zFract="0.38376878"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.64558"
                           xFract="0.50335767"
                           y3="3.76354"
                           yFract="0.51964481"
                           z3="3.66624"
                           zFract="0.19052802"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.57276"
                           xFract="0.76944999"
                           y3="5.4014"
                           yFract="0.74578973"
                           z3="3.7073"
                           zFract="0.19266184"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.66013"
                           xFract="0.50536664"
                           y3="5.46348"
                           yFract="0.75436132"
                           z3="5.66317"
                           zFract="0.29430495"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.3734"
                           xFract="0.74192367"
                           y3="3.52978"
                           yFract="0.48736877"
                           z3="5.60381"
                           zFract="0.29122011"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.55133"
                           xFract="0.49034425"
                           y3="3.44862"
                           yFract="0.47616273"
                           z3="7.4489"
                           zFract="0.38710618"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.41566"
                           xFract="0.74775865"
                           y3="5.23801"
                           yFract="0.72322991"
                           z3="7.67409"
                           zFract="0.39880891"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a25 a37" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a40" 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"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;;s6;s5;;s7;s2s3;s11;s11s12;s2s3s6s11s12s13;;s5s13s14;;s6s7s10s16;s7s10s18;s8s9;s2s4;s21;s2s4s14s21s22;s21s22s23;s8s16;s15s23s24;s6s18s26;s17;s10;s29;s2s12s14s22s23;s31;s12s14s25s31s32;s15s22s23s31s32s33;s6s14s16s18s27s33s34;s15s17s25s34s35;s8s18s20s25s28s35;s15s17s26s27s30s35s36s37;s10s18s27s38;s17s28s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.127">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.17016"
                           xFract="0.02349457"
                           y3="7.2108"
                           yFract="0.99561976"
                           z3="3.81587"
                           zFract="0.19830403"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.93965"
                           xFract="0.26781409"
                           y3="1.95419"
                           yFract="0.26982168"
                           z3="3.91333"
                           zFract="0.20336885"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.22952"
                           xFract="0.03169061"
                           y3="1.82346"
                           yFract="0.25177134"
                           z3="5.58944"
                           zFract="0.29047333"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.90975"
                           xFract="0.2636857"
                           y3="7.18709"
                           yFract="0.99234604"
                           z3="5.64953"
                           zFract="0.2935961"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.06127"
                           xFract="0.00845976"
                           y3="7.22633"
                           yFract="0.99776404"
                           z3="7.67301"
                           zFract="0.39875278"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.93615"
                           xFract="0.26733084"
                           y3="1.61539"
                           yFract="0.22304241"
                           z3="7.41484"
                           zFract="0.38533614"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.19224"
                           xFract="0.99305712"
                           y3="3.52353"
                           yFract="0.48650581"
                           z3="3.60215"
                           zFract="0.18719738"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.65722"
                           xFract="0.22881802"
                           y3="5.26919"
                           yFract="0.72753504"
                           z3="3.73653"
                           zFract="0.19418087"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.18253"
                           xFract="0.99171642"
                           y3="5.27066"
                           yFract="0.72773801"
                           z3="5.73235"
                           zFract="0.29790011"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.90888"
                           xFract="0.26356557"
                           y3="3.58573"
                           yFract="0.49509398"
                           z3="5.61008"
                           zFract="0.29154595"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.21366"
                           xFract="0.02950077"
                           y3="3.4729"
                           yFract="0.47951515"
                           z3="7.6366"
                           zFract="0.39686062"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.88376"
                           xFract="0.26009717"
                           y3="5.6253"
                           yFract="0.77670436"
                           z3="7.65094"
                           zFract="0.39760584"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.59502"
                           xFract="0.49637668"
                           y3="6.9729"
                           yFract="0.96277209"
                           z3="3.69491"
                           zFract="0.19201795"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.46039"
                           xFract="0.75393468"
                           y3="1.64838"
                           yFract="0.22759745"
                           z3="3.76495"
                           zFract="0.1956578"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.79471"
                           xFract="0.52394856"
                           y3="1.8823"
                           yFract="0.25989558"
                           z3="5.39255"
                           zFract="0.2802413"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.70093"
                           xFract="0.78714686"
                           y3="7.16286"
                           yFract="0.98900052"
                           z3="5.85574"
                           zFract="0.30431247"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.88996"
                           xFract="0.53710005"
                           y3="0.02826"
                           yFract="0.00390195"
                           z3="7.49134"
                           zFract="0.38931171"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.59774"
                           xFract="0.77289906"
                           y3="1.65039"
                           yFract="0.22787498"
                           z3="7.39966"
                           zFract="0.38454727"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.62994"
                           xFract="0.5011982"
                           y3="3.7519"
                           yFract="0.51803763"
                           z3="3.65258"
                           zFract="0.18981813"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.56658"
                           xFract="0.76859669"
                           y3="5.40395"
                           yFract="0.74614181"
                           z3="3.7188"
                           zFract="0.19325947"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.65703"
                           xFract="0.50493861"
                           y3="5.46267"
                           yFract="0.75424949"
                           z3="5.65822"
                           zFract="0.2940477"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.37122"
                           xFract="0.74162267"
                           y3="3.51971"
                           yFract="0.48597837"
                           z3="5.5963"
                           zFract="0.29082983"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.54342"
                           xFract="0.48925209"
                           y3="3.46269"
                           yFract="0.47810542"
                           z3="7.43552"
                           zFract="0.38641085"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.41618"
                           xFract="0.74783045"
                           y3="5.24125"
                           yFract="0.72367727"
                           z3="7.67166"
                           zFract="0.39868263"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
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                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
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                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
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                     <bond atomRefs2="a17 a40" order="S"/>
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                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
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                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
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                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a25 a37" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;;s6;s5;;s7;s2s3;s11;s5s11s12;s2s3s6s11s12s13;;s5s13s14;;s6s7s10s16;s7s10s18;s8s9;s2s4;s21;s2s4s14s21s22;s21s22s23;s8s16;s15s23s24;s6s18s26;s17;s10;s29;s2s12s14s22s23;s31;s12s14s25s31s32;s15s22s23s31s32s33;s6s14s16s18s23s27s33s34;s15s17s25s34s35;s8s18s20s25s28s35;s17s26s27s30s35s36s37;s10s18s27s37s38;s17s28s37s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.128">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.15986"
                           xFract="0.02207242"
                           y3="7.20814"
                           yFract="0.99525248"
                           z3="3.80898"
                           zFract="0.19794597"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.93864"
                           xFract="0.26767464"
                           y3="1.94751"
                           yFract="0.26889935"
                           z3="3.91703"
                           zFract="0.20356113"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.22969"
                           xFract="0.03171408"
                           y3="1.82076"
                           yFract="0.25139855"
                           z3="5.59008"
                           zFract="0.29050659"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.90958"
                           xFract="0.26366223"
                           y3="7.1981"
                           yFract="0.99386623"
                           z3="5.64436"
                           zFract="0.29332742"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04186"
                           xFract="0.00577975"
                           y3="7.22562"
                           yFract="0.99766601"
                           z3="7.65181"
                           zFract="0.39765106"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.92687"
                           xFract="0.26604952"
                           y3="1.60143"
                           yFract="0.2211149"
                           z3="7.40829"
                           zFract="0.38499575"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.19824"
                           xFract="0.99388556"
                           y3="3.52721"
                           yFract="0.48701392"
                           z3="3.5761"
                           zFract="0.1858436"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.66336"
                           xFract="0.22966579"
                           y3="5.27252"
                           yFract="0.72799483"
                           z3="3.72558"
                           zFract="0.19361182"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.17566"
                           xFract="0.99076786"
                           y3="5.26931"
                           yFract="0.72755161"
                           z3="5.73435"
                           zFract="0.29800405"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.90997"
                           xFract="0.26371607"
                           y3="3.58346"
                           yFract="0.49478055"
                           z3="5.61814"
                           zFract="0.29196482"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.21797"
                           xFract="0.03009586"
                           y3="3.48064"
                           yFract="0.48058384"
                           z3="7.62292"
                           zFract="0.39614969"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.88285"
                           xFract="0.25997152"
                           y3="5.62652"
                           yFract="0.77687281"
                           z3="7.64441"
                           zFract="0.39726649"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61013"
                           xFract="0.49846297"
                           y3="6.97884"
                           yFract="0.96359225"
                           z3="3.69921"
                           zFract="0.19224141"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.47045"
                           xFract="0.7553237"
                           y3="1.65077"
                           yFract="0.22792745"
                           z3="3.76251"
                           zFract="0.195531"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.79804"
                           xFract="0.52440834"
                           y3="1.88095"
                           yFract="0.25970918"
                           z3="5.39216"
                           zFract="0.28022104"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.70609"
                           xFract="0.78785932"
                           y3="7.16004"
                           yFract="0.98861115"
                           z3="5.85209"
                           zFract="0.30412279"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.90121"
                           xFract="0.53865338"
                           y3="0.02374"
                           yFract="0.00327786"
                           z3="7.48087"
                           zFract="0.38876761"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.60373"
                           xFract="0.77372612"
                           y3="1.66761"
                           yFract="0.2302526"
                           z3="7.41461"
                           zFract="0.38532419"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.61506"
                           xFract="0.49914367"
                           y3="3.74019"
                           yFract="0.51642079"
                           z3="3.6393"
                           zFract="0.189128"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.56027"
                           xFract="0.76772545"
                           y3="5.40679"
                           yFract="0.74653394"
                           z3="3.73034"
                           zFract="0.19385918"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.6544"
                           xFract="0.50457548"
                           y3="5.46138"
                           yFract="0.75407137"
                           z3="5.65373"
                           zFract="0.29381437"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.37033"
                           xFract="0.74149979"
                           y3="3.5108"
                           yFract="0.48474813"
                           z3="5.58926"
                           zFract="0.29046397"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.53609"
                           xFract="0.48824001"
                           y3="3.47689"
                           yFract="0.48006607"
                           z3="7.42224"
                           zFract="0.38572071"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.41693"
                           xFract="0.74793401"
                           y3="5.24434"
                           yFract="0.72410392"
                           z3="7.66834"
                           zFract="0.39851009"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a25 a37" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;;s6;s5;;s7;s2s3;s11;s5s11s12;s2s3s11s12s13;;s5s13s14;;s6s7s10s16;s7s10s18;s8s9;s2s4;s21;s2s4s14s21s22;s21s22s23;s8s16;s15s24;s6s18s26;s17;s10;s29;s2s12s14s22s23;s31;s12s14s25s31s32;s15s22s23s31s32s33;s6s14s16s18s23s27s33s34;s15s17s25s34s35;s8s18s20s25s28s35;s17s26s27s30s35s36s37;s10s18s27s37s38;s17s28s37s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.129">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.14932"
                           xFract="0.02061712"
                           y3="7.20582"
                           yFract="0.99493215"
                           z3="3.80191"
                           zFract="0.19757855"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.93733"
                           xFract="0.26749376"
                           y3="1.93972"
                           yFract="0.26782376"
                           z3="3.91856"
                           zFract="0.20364065"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.22843"
                           xFract="0.03154011"
                           y3="1.81804"
                           yFract="0.25102299"
                           z3="5.59114"
                           zFract="0.29056167"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.90931"
                           xFract="0.26362495"
                           y3="7.20856"
                           yFract="0.99531047"
                           z3="5.63908"
                           zFract="0.29305303"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02308"
                           xFract="0.00318673"
                           y3="7.22451"
                           yFract="0.99751275"
                           z3="7.6307"
                           zFract="0.39655401"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.91786"
                           xFract="0.26480547"
                           y3="1.58791"
                           yFract="0.21924815"
                           z3="7.40194"
                           zFract="0.38466575"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.20409"
                           xFract="0.99469329"
                           y3="3.53075"
                           yFract="0.4875027"
                           z3="3.5514"
                           zFract="0.18455999"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.66994"
                           xFract="0.23057431"
                           y3="5.27639"
                           yFract="0.72852917"
                           z3="3.71508"
                           zFract="0.19306615"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.16975"
                           xFract="0.98995185"
                           y3="5.26773"
                           yFract="0.72733345"
                           z3="5.73648"
                           zFract="0.29811474"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.91077"
                           xFract="0.26382653"
                           y3="3.58224"
                           yFract="0.4946121"
                           z3="5.62677"
                           zFract="0.2924133"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.22216"
                           xFract="0.03067439"
                           y3="3.48853"
                           yFract="0.48167324"
                           z3="7.60865"
                           zFract="0.39540811"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.88229"
                           xFract="0.2598942"
                           y3="5.62714"
                           yFract="0.77695842"
                           z3="7.63714"
                           zFract="0.39688868"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62495"
                           xFract="0.50050921"
                           y3="6.98581"
                           yFract="0.96455462"
                           z3="3.70361"
                           zFract="0.19247007"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.48081"
                           xFract="0.75675414"
                           y3="1.65314"
                           yFract="0.22825468"
                           z3="3.75945"
                           zFract="0.19537198"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.80025"
                           xFract="0.52471348"
                           y3="1.87791"
                           yFract="0.25928944"
                           z3="5.39321"
                           zFract="0.2802756"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.71038"
                           xFract="0.78845165"
                           y3="7.15704"
                           yFract="0.98819693"
                           z3="5.84684"
                           zFract="0.30384995"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.91135"
                           xFract="0.54005344"
                           y3="0.01892"
                           yFract="0.00261235"
                           z3="7.47034"
                           zFract="0.38822038"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.60952"
                           xFract="0.77452557"
                           y3="1.68645"
                           yFract="0.23285391"
                           z3="7.42942"
                           zFract="0.38609384"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.60105"
                           xFract="0.49720926"
                           y3="3.72846"
                           yFract="0.51480119"
                           z3="3.62647"
                           zFract="0.18846124"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.55385"
                           xFract="0.76683902"
                           y3="5.40981"
                           yFract="0.74695092"
                           z3="3.74187"
                           zFract="0.19445838"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.65222"
                           xFract="0.50427448"
                           y3="5.45963"
                           yFract="0.75382974"
                           z3="5.64965"
                           zFract="0.29360234"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.37075"
                           xFract="0.74155778"
                           y3="3.50312"
                           yFract="0.48368773"
                           z3="5.58268"
                           zFract="0.29012202"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.52932"
                           xFract="0.48730525"
                           y3="3.49114"
                           yFract="0.48203361"
                           z3="7.40911"
                           zFract="0.38503837"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.41789"
                           xFract="0.74806656"
                           y3="5.24726"
                           yFract="0.72450709"
                           z3="7.66416"
                           zFract="0.39829286"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a25 a37" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;;s6;s5;;s7;s2s3;s11;s5s11s12;s2s3s11s12s13;;s5s13s14;;s6s7s10s16;s7s10s18;s8s9;s2s4;s21;s2s4s14s21s22;s21s22s23;s8s16;s15s24;s6s18s26;s17;s10;s29;s2s12s14s22s23;s31;s12s14s25s31s32;s15s22s23s31s32s33;s6s14s16s18s23s27s33s34;s15s17s25s34s35;s8s18s20s25s28s35;s17s26s27s30s35s36s37;s10s18s27s37s38;s17s28s37s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.130">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.1386"
                           xFract="0.01913697"
                           y3="7.2038"
                           yFract="0.99465325"
                           z3="3.7947"
                           zFract="0.19720386"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.93569"
                           xFract="0.26726732"
                           y3="1.93085"
                           yFract="0.26659905"
                           z3="3.9180"
                           zFract="0.20361154"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.22572"
                           xFract="0.03116593"
                           y3="1.81535"
                           yFract="0.25065157"
                           z3="5.59256"
                           zFract="0.29063547"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.90895"
                           xFract="0.26357524"
                           y3="7.21835"
                           yFract="0.99666221"
                           z3="5.6336"
                           zFract="0.29276825"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00504"
                           xFract="0.00069589"
                           y3="7.22296"
                           yFract="0.99729873"
                           z3="7.60981"
                           zFract="0.39546839"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.90921"
                           xFract="0.26361114"
                           y3="1.5749"
                           yFract="0.21745182"
                           z3="7.39586"
                           zFract="0.38434979"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.20979"
                           xFract="0.9954803"
                           y3="3.5342"
                           yFract="0.48797905"
                           z3="3.52819"
                           zFract="0.18335381"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.67693"
                           xFract="0.23153945"
                           y3="5.28083"
                           yFract="0.72914222"
                           z3="3.70507"
                           zFract="0.19254595"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.16483"
                           xFract="0.98927252"
                           y3="5.26591"
                           yFract="0.72708216"
                           z3="5.73869"
                           zFract="0.29822959"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.91124"
                           xFract="0.26389143"
                           y3="3.58203"
                           yFract="0.4945831"
                           z3="5.63579"
                           zFract="0.29288206"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.22625"
                           xFract="0.03123911"
                           y3="3.49658"
                           yFract="0.48278473"
                           z3="7.59384"
                           zFract="0.39463846"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.88204"
                           xFract="0.25985968"
                           y3="5.62722"
                           yFract="0.77696947"
                           z3="7.62913"
                           zFract="0.39647242"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63941"
                           xFract="0.50250576"
                           y3="6.99377"
                           yFract="0.96565369"
                           z3="3.70809"
                           zFract="0.19270289"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.4914"
                           xFract="0.75821633"
                           y3="1.65554"
                           yFract="0.22858606"
                           z3="3.75581"
                           zFract="0.19518281"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.80137"
                           xFract="0.52486813"
                           y3="1.87319"
                           yFract="0.25863773"
                           z3="5.39562"
                           zFract="0.28040085"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.71367"
                           xFract="0.78890591"
                           y3="7.15404"
                           yFract="0.98778271"
                           z3="5.83997"
                           zFract="0.30349293"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.92043"
                           xFract="0.54130715"
                           y3="0.01387"
                           yFract="0.00191508"
                           z3="7.45977"
                           zFract="0.38767108"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.61502"
                           xFract="0.77528497"
                           y3="1.70673"
                           yFract="0.23565403"
                           z3="7.44394"
                           zFract="0.38684842"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.58799"
                           xFract="0.49540602"
                           y3="3.71673"
                           yFract="0.51318159"
                           z3="3.61416"
                           zFract="0.18782151"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.54736"
                           xFract="0.76594292"
                           y3="5.41293"
                           yFract="0.74738171"
                           z3="3.75333"
                           zFract="0.19505393"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.65047"
                           xFract="0.50403285"
                           y3="5.45742"
                           yFract="0.7535246"
                           z3="5.64596"
                           zFract="0.29341057"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.37249"
                           xFract="0.74179803"
                           y3="3.49669"
                           yFract="0.48279992"
                           z3="5.57652"
                           zFract="0.2898019"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.52313"
                           xFract="0.48645058"
                           y3="3.50539"
                           yFract="0.48400116"
                           z3="7.39621"
                           zFract="0.38436798"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.41906"
                           xFract="0.7482281"
                           y3="5.24996"
                           yFract="0.72487989"
                           z3="7.65912"
                           zFract="0.39803094"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a25 a37" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;;s6;s5;;s7;s2s3;s11;s5s11s12;s2s3s11s12s13;;s5s13s14;;s6s7s10s16;s7s10s18;s8s9;s2s4;s21;s2s4s14s21s22;s21s22s23;s8s16;s15s24;s6s18s26;s17;s10;s29;s2s12s14s22s23;s31;s12s14s25s31s32;s15s22s23s31s32s33;s6s14s16s18s23s27s33s34;s15s17s25s34s35;s8s18s20s25s28s35s36;s17s26s27s30s35s36s37;s10s18s27s37s38;s17s28s37s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.131">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12777"
                           xFract="0.01764164"
                           y3="7.20204"
                           yFract="0.99441024"
                           z3="3.78736"
                           zFract="0.19682241"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.9337"
                           xFract="0.26699256"
                           y3="1.92097"
                           yFract="0.26523488"
                           z3="3.91543"
                           zFract="0.20347798"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.22157"
                           xFract="0.03059293"
                           y3="1.81272"
                           yFract="0.25028844"
                           z3="5.59427"
                           zFract="0.29072434"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.90855"
                           xFract="0.26352001"
                           y3="7.22736"
                           yFract="0.99790625"
                           z3="5.62785"
                           zFract="0.29246943"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23036"
                           xFract="0.99832048"
                           y3="7.22093"
                           yFract="0.99701844"
                           z3="7.58924"
                           zFract="0.3943994"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.90096"
                           xFract="0.26247203"
                           y3="1.56246"
                           yFract="0.21573418"
                           z3="7.39014"
                           zFract="0.38405253"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.21534"
                           xFract="0.99624661"
                           y3="3.53758"
                           yFract="0.48844574"
                           z3="3.50659"
                           zFract="0.18223129"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.6843"
                           xFract="0.23255705"
                           y3="5.28585"
                           yFract="0.72983534"
                           z3="3.69562"
                           zFract="0.19205485"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.16095"
                           xFract="0.9887368"
                           y3="5.26383"
                           yFract="0.72679497"
                           z3="5.74091"
                           zFract="0.29834496"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.91132"
                           xFract="0.26390247"
                           y3="3.58278"
                           yFract="0.49468666"
                           z3="5.64501"
                           zFract="0.2933612"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.23023"
                           xFract="0.03178864"
                           y3="3.50477"
                           yFract="0.48391555"
                           z3="7.57854"
                           zFract="0.39384334"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.88207"
                           xFract="0.25986383"
                           y3="5.62684"
                           yFract="0.776917"
                           z3="7.62038"
                           zFract="0.39601769"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.65349"
                           xFract="0.50444983"
                           y3="7.00271"
                           yFract="0.96688806"
                           z3="3.71262"
                           zFract="0.19293831"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.50215"
                           xFract="0.75970062"
                           y3="1.65798"
                           yFract="0.22892296"
                           z3="3.75165"
                           zFract="0.19496663"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.80143"
                           xFract="0.52487641"
                           y3="1.86683"
                           yFract="0.25775959"
                           z3="5.39935"
                           zFract="0.28059469"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.71585"
                           xFract="0.78920691"
                           y3="7.15119"
                           yFract="0.9873892"
                           z3="5.8315"
                           zFract="0.30305276"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.92847"
                           xFract="0.54241726"
                           y3="0.00868"
                           yFract="0.00119848"
                           z3="7.44917"
                           zFract="0.38712021"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.62017"
                           xFract="0.77599605"
                           y3="1.7283"
                           yFract="0.23863228"
                           z3="7.45808"
                           zFract="0.38758325"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.57592"
                           xFract="0.49373948"
                           y3="3.70505"
                           yFract="0.5115689"
                           z3="3.60243"
                           zFract="0.18721193"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.54081"
                           xFract="0.76503854"
                           y3="5.41605"
                           yFract="0.7478125"
                           z3="3.76465"
                           zFract="0.19564221"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.6491"
                           xFract="0.50384369"
                           y3="5.45478"
                           yFract="0.75316009"
                           z3="5.6426"
                           zFract="0.29323596"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.37549"
                           xFract="0.74221225"
                           y3="3.49153"
                           yFract="0.48208746"
                           z3="5.57076"
                           zFract="0.28950256"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.51754"
                           xFract="0.48567875"
                           y3="3.51959"
                           yFract="0.4859618"
                           z3="7.38363"
                           zFract="0.38371422"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.42043"
                           xFract="0.74841726"
                           y3="5.2524"
                           yFract="0.72521679"
                           z3="7.65325"
                           zFract="0.39772589"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a37" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;;s6;s5;;s7;s2s3;s11;s5s11s12;s2s3s11s12s13;;s5s13s14;;s6s7s10s16;s7s10s18;s8s19;s2s4;s21;s2s4s14s21s22;s21s22s23;s8s16;s15s24;s6s18s26;s9s17;s10;s29;s2s12s14s22s23;s31;s12s14s25s31s32;s15s22s23s31s32s33;s6s14s16s18s23s27s33s34;s15s17s25s34s35;s8s18s20s25s28s35s36;s17s26s27s30s35s36s37;s10s18s20s27s37s38;s9s17s28s37s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.132">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.11688"
                           xFract="0.01613802"
                           y3="7.20052"
                           yFract="0.99420036"
                           z3="3.7799"
                           zFract="0.19643473"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.93134"
                           xFract="0.2666667"
                           y3="1.91015"
                           yFract="0.26374093"
                           z3="3.91096"
                           zFract="0.20324569"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.21601"
                           xFract="0.02982524"
                           y3="1.81021"
                           yFract="0.24994187"
                           z3="5.5962"
                           zFract="0.29082463"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.90811"
                           xFract="0.26345926"
                           y3="7.23549"
                           yFract="0.99902879"
                           z3="5.62179"
                           zFract="0.2921545"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21409"
                           xFract="0.99607402"
                           y3="7.21839"
                           yFract="0.99666774"
                           z3="7.56911"
                           zFract="0.39335328"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.89316"
                           xFract="0.26139506"
                           y3="1.55064"
                           yFract="0.21410216"
                           z3="7.38485"
                           zFract="0.38377762"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.22075"
                           xFract="0.99699359"
                           y3="3.54093"
                           yFract="0.48890829"
                           z3="3.48669"
                           zFract="0.18119712"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.69202"
                           xFract="0.23362297"
                           y3="5.29147"
                           yFract="0.73061132"
                           z3="3.68676"
                           zFract="0.19159441"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.15814"
                           xFract="0.98834881"
                           y3="5.26149"
                           yFract="0.72647188"
                           z3="5.74308"
                           zFract="0.29845773"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.91096"
                           xFract="0.26385277"
                           y3="3.58439"
                           yFract="0.49490896"
                           z3="5.65422"
                           zFract="0.29383983"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.23412"
                           xFract="0.03232575"
                           y3="3.5131"
                           yFract="0.4850657"
                           z3="7.56283"
                           zFract="0.39302692"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.88235"
                           xFract="0.25990249"
                           y3="5.62606"
                           yFract="0.7768093"
                           z3="7.61088"
                           zFract="0.395524"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.66713"
                           xFract="0.50633315"
                           y3="7.01261"
                           yFract="0.96825499"
                           z3="3.71717"
                           zFract="0.19317476"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.51297"
                           xFract="0.76119458"
                           y3="1.66052"
                           yFract="0.22927366"
                           z3="3.74702"
                           zFract="0.19472601"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.80049"
                           xFract="0.52474662"
                           y3="1.85887"
                           yFract="0.25666052"
                           z3="5.4043"
                           zFract="0.28085193"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.71683"
                           xFract="0.78934222"
                           y3="7.14861"
                           yFract="0.98703297"
                           z3="5.8214"
                           zFract="0.30252788"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.93551"
                           xFract="0.54338929"
                           y3="0.00343"
                           yFract="0.00047359"
                           z3="7.43855"
                           zFract="0.38656831"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.62492"
                           xFract="0.7766519"
                           y3="1.7510"
                           yFract="0.24176654"
                           z3="7.47177"
                           zFract="0.3882947"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.56491"
                           xFract="0.49221929"
                           y3="3.69342"
                           yFract="0.5099631"
                           z3="3.59135"
                           zFract="0.18663612"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.53424"
                           xFract="0.7641314"
                           y3="5.41908"
                           yFract="0.74823087"
                           z3="3.77577"
                           zFract="0.1962201"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.6481"
                           xFract="0.50370561"
                           y3="5.45172"
                           yFract="0.75273758"
                           z3="5.63953"
                           zFract="0.29307642"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.37973"
                           xFract="0.74279768"
                           y3="3.48759"
                           yFract="0.48154345"
                           z3="5.56538"
                           zFract="0.28922297"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.51259"
                           xFract="0.48499529"
                           y3="3.53368"
                           yFract="0.48790725"
                           z3="7.37145"
                           zFract="0.38308124"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.42201"
                           xFract="0.74863542"
                           y3="5.25455"
                           yFract="0.72551365"
                           z3="7.64656"
                           zFract="0.39737822"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a37" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;;s6;s5;;s7;s2s3;s11;s5s11s12;s2s3s11s12s13;;s5s13s14;s9;s6s7s10s16;s7s10s18;s8s19;s2s4;s21;s2s4s14s21s22;s21s22s23;s8s16;s15s24;s6s18s26;s9s17;s10;s29;s2s12s14s22s23;s31;s12s14s25s31s32;s15s22s23s31s32s33;s6s14s16s18s23s27s33s34;s15s17s25s28s34s35;s8s18s20s25s28s36;s17s26s27s30s35s36s37;s10s18s20s27s37s38;s9s17s28s37s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.133">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.1060"
                           xFract="0.01463578"
                           y3="7.19921"
                           yFract="0.99401949"
                           z3="3.77234"
                           zFract="0.19604185"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.9286"
                           xFract="0.26628838"
                           y3="1.89845"
                           yFract="0.26212547"
                           z3="3.90469"
                           zFract="0.20291985"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.20908"
                           xFract="0.02886839"
                           y3="1.80785"
                           yFract="0.24961602"
                           z3="5.59829"
                           zFract="0.29093325"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.90766"
                           xFract="0.26339713"
                           y3="0.00012"
                           yFract="0.00001657"
                           z3="5.61532"
                           zFract="0.29181827"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.19881"
                           xFract="0.99396426"
                           y3="7.21535"
                           yFract="0.99624799"
                           z3="7.54952"
                           zFract="0.39233523"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.88586"
                           xFract="0.26038712"
                           y3="1.5395"
                           yFract="0.21256402"
                           z3="7.38003"
                           zFract="0.38352713"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.22602"
                           xFract="0.99772124"
                           y3="3.54429"
                           yFract="0.48937221"
                           z3="3.46861"
                           zFract="0.18025754"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.70009"
                           xFract="0.23473723"
                           y3="5.29769"
                           yFract="0.73147013"
                           z3="3.67853"
                           zFract="0.19116671"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.15643"
                           xFract="0.98811271"
                           y3="5.25891"
                           yFract="0.72611565"
                           z3="5.74515"
                           zFract="0.2985653"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.9101"
                           xFract="0.26373402"
                           y3="3.58678"
                           yFract="0.49523895"
                           z3="5.66321"
                           zFract="0.29430703"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.23791"
                           xFract="0.03284905"
                           y3="3.52155"
                           yFract="0.48623242"
                           z3="7.54677"
                           zFract="0.39219231"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.88283"
                           xFract="0.25996876"
                           y3="5.62493"
                           yFract="0.77665328"
                           z3="7.60061"
                           zFract="0.39499028"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.68031"
                           xFract="0.50815296"
                           y3="7.02345"
                           yFract="0.96975171"
                           z3="3.72172"
                           zFract="0.19341122"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.5238"
                           xFract="0.76268991"
                           y3="1.6632"
                           yFract="0.2296437"
                           z3="3.74198"
                           zFract="0.19446409"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.79863"
                           xFract="0.5244898"
                           y3="1.84943"
                           yFract="0.25535711"
                           z3="5.41041"
                           zFract="0.28116946"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.71651"
                           xFract="0.78929804"
                           y3="7.14641"
                           yFract="0.98672921"
                           z3="5.80966"
                           zFract="0.30191777"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.94159"
                           xFract="0.54422878"
                           y3="7.24073"
                           yFract="0.9997523"
                           z3="7.42792"
                           zFract="0.38601589"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.62922"
                           xFract="0.77724561"
                           y3="1.77468"
                           yFract="0.24503612"
                           z3="7.48493"
                           zFract="0.3889786"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.55499"
                           xFract="0.4908496"
                           y3="3.68187"
                           yFract="0.50836835"
                           z3="3.58098"
                           zFract="0.18609721"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.52767"
                           xFract="0.76322426"
                           y3="5.42194"
                           yFract="0.74862576"
                           z3="3.78663"
                           zFract="0.19678448"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.64744"
                           xFract="0.50361449"
                           y3="5.44828"
                           yFract="0.75226261"
                           z3="5.63668"
                           zFract="0.29292831"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.38513"
                           xFract="0.74354327"
                           y3="3.48484"
                           yFract="0.48116375"
                           z3="5.56033"
                           zFract="0.28896053"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.50834"
                           xFract="0.48440847"
                           y3="3.54761"
                           yFract="0.48983062"
                           z3="7.35974"
                           zFract="0.38247269"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.42378"
                           xFract="0.74887981"
                           y3="5.25637"
                           yFract="0.72576494"
                           z3="7.6391"
                           zFract="0.39699054"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a37" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;;s6;s6s7;;s7s8;s2s3;s11;s5s11s12;s2s3s11s12s13;;s5s13s14;s9;s6s7s10s16;s7s10s18;s19;s2s4;s21;s2s4s14s21s22;s21s22s23;s16;s15s24;s6s8s18s26;s9s17;s20s28;;s2s12s14s22s23;s31;s12s14s16s25s31s32;s15s22s23s31s32s33;s6s14s16s18s23s27s33s34;s15s17s25s28s34s35;s18s20s25s28s29s36;s17s26s27s30s36s37;s10s18s20s27s37s38;s9s17s28s29s37s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.134">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.09518"
                           xFract="0.01314183"
                           y3="7.19805"
                           yFract="0.99385932"
                           z3="3.7647"
                           zFract="0.19564481"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.92545"
                           xFract="0.26585345"
                           y3="1.88597"
                           yFract="0.26040231"
                           z3="3.89675"
                           zFract="0.20250722"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.20084"
                           xFract="0.02773066"
                           y3="1.80566"
                           yFract="0.24931364"
                           z3="5.60047"
                           zFract="0.29104654"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.90718"
                           xFract="0.26333085"
                           y3="0.00622"
                           yFract="0.00085882"
                           z3="5.60841"
                           zFract="0.29145917"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.18457"
                           xFract="0.99199809"
                           y3="7.21182"
                           yFract="0.99576059"
                           z3="7.53057"
                           zFract="0.39135043"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.87906"
                           xFract="0.25944823"
                           y3="1.5291"
                           yFract="0.21112805"
                           z3="7.37574"
                           zFract="0.38330419"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.23115"
                           xFract="0.99842955"
                           y3="3.5477"
                           yFract="0.48984304"
                           z3="3.45245"
                           zFract="0.17941773"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.70847"
                           xFract="0.23589428"
                           y3="5.30454"
                           yFract="0.73241594"
                           z3="3.67096"
                           zFract="0.19077331"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.15584"
                           xFract="0.98803124"
                           y3="5.25613"
                           yFract="0.7257318"
                           z3="5.74704"
                           zFract="0.29866352"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.90869"
                           xFract="0.26353934"
                           y3="3.58985"
                           yFract="0.49566284"
                           z3="5.67176"
                           zFract="0.29475135"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.2416"
                           xFract="0.03335854"
                           y3="3.5301"
                           yFract="0.48741295"
                           z3="7.53043"
                           zFract="0.39134315"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.8835"
                           xFract="0.26006127"
                           y3="5.62351"
                           yFract="0.77645721"
                           z3="7.58959"
                           zFract="0.39441759"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.69299"
                           xFract="0.50990373"
                           y3="7.03521"
                           yFract="0.97137545"
                           z3="3.72624"
                           zFract="0.19364611"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.53452"
                           xFract="0.76417006"
                           y3="1.66607"
                           yFract="0.23003997"
                           z3="3.7366"
                           zFract="0.19418451"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.79592"
                           xFract="0.52411563"
                           y3="1.8386"
                           yFract="0.25386178"
                           z3="5.4176"
                           zFract="0.28154311"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.71482"
                           xFract="0.7890647"
                           y3="7.14468"
                           yFract="0.98649035"
                           z3="5.79624"
                           zFract="0.30122036"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.94676"
                           xFract="0.54494262"
                           y3="7.2356"
                           yFract="0.99904398"
                           z3="7.41729"
                           zFract="0.38546347"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.63304"
                           xFract="0.77777305"
                           y3="1.7992"
                           yFract="0.24842168"
                           z3="7.4975"
                           zFract="0.38963184"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.54621"
                           xFract="0.48963731"
                           y3="3.67041"
                           yFract="0.50678603"
                           z3="3.57141"
                           zFract="0.18559987"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.52114"
                           xFract="0.76232264"
                           y3="5.42454"
                           yFract="0.74898475"
                           z3="3.79717"
                           zFract="0.19733222"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.6471"
                           xFract="0.50356754"
                           y3="5.44449"
                           yFract="0.75173931"
                           z3="5.6340"
                           zFract="0.29278903"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.39158"
                           xFract="0.74443385"
                           y3="3.48319"
                           yFract="0.48093593"
                           z3="5.55559"
                           zFract="0.2887142"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.50483"
                           xFract="0.48392384"
                           y3="3.56132"
                           yFract="0.4917236"
                           z3="7.3486"
                           zFract="0.38189377"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.42575"
                           xFract="0.74915182"
                           y3="5.25785"
                           yFract="0.72596929"
                           z3="7.63086"
                           zFract="0.39656232"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
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                     <bond atomRefs2="a7 a10" order="S"/>
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                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
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                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
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                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a37" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;;s6;s6s7;;s7s8;s2s3;s11;s5s11s12;s2s3s11s12s13;;s5s13s14;s9;s6s7s10s16;s7s10s18;s19;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s16;s15s24;s6s8s18s26;s9s17;s20s28;;s2s12s14s22s23;s31;s12s14s16s25s31s32;s15s22s23s31s32s33;s6s14s16s18s23s27s33s34;s15s17s25s28s34s35;s18s20s25s28s29s36;s17s26s27s30s36s37;s10s18s20s27s37s38;s9s17s28s29s37s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.135">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.08449"
                           xFract="0.01166582"
                           y3="7.19701"
                           yFract="0.99371573"
                           z3="3.75697"
                           zFract="0.1952431"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.92188"
                           xFract="0.26536053"
                           y3="1.87278"
                           yFract="0.25858112"
                           z3="3.88724"
                           zFract="0.202013"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.19137"
                           xFract="0.02642311"
                           y3="1.80368"
                           yFract="0.24904025"
                           z3="5.60269"
                           zFract="0.29116191"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.90668"
                           xFract="0.26326181"
                           y3="0.01118"
                           yFract="0.00154366"
                           z3="5.60101"
                           zFract="0.2910746"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.17141"
                           xFract="0.99018105"
                           y3="7.20783"
                           yFract="0.99520968"
                           z3="7.51234"
                           zFract="0.39040305"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.87279"
                           xFract="0.25858251"
                           y3="1.51947"
                           yFract="0.20979841"
                           z3="7.37203"
                           zFract="0.38311138"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.23613"
                           xFract="0.99911716"
                           y3="3.55118"
                           yFract="0.49032354"
                           z3="3.43831"
                           zFract="0.1786829"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.71716"
                           xFract="0.23709414"
                           y3="5.31201"
                           yFract="0.73344735"
                           z3="3.66406"
                           zFract="0.19041473"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.15636"
                           xFract="0.98810304"
                           y3="5.25318"
                           yFract="0.72532449"
                           z3="5.74869"
                           zFract="0.29874927"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.9067"
                           xFract="0.26326457"
                           y3="3.59349"
                           yFract="0.49616543"
                           z3="5.67967"
                           zFract="0.29516242"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.24518"
                           xFract="0.03385284"
                           y3="3.53872"
                           yFract="0.48860314"
                           z3="7.51391"
                           zFract="0.39048464"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.88431"
                           xFract="0.26017311"
                           y3="5.62187"
                           yFract="0.77623077"
                           z3="7.57781"
                           zFract="0.39380541"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.70516"
                           xFract="0.51158408"
                           y3="7.04785"
                           yFract="0.9731207"
                           z3="3.73073"
                           zFract="0.19387945"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.54504"
                           xFract="0.76562259"
                           y3="1.66917"
                           yFract="0.230468"
                           z3="3.73095"
                           zFract="0.19389088"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.79247"
                           xFract="0.52363927"
                           y3="1.82652"
                           yFract="0.25219385"
                           z3="5.4258"
                           zFract="0.28196925"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.71168"
                           xFract="0.78863115"
                           y3="7.14348"
                           yFract="0.98632466"
                           z3="5.78113"
                           zFract="0.30043512"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.95106"
                           xFract="0.54553634"
                           y3="7.23066"
                           yFract="0.9983619"
                           z3="7.40667"
                           zFract="0.38491156"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.63635"
                           xFract="0.77823008"
                           y3="1.82442"
                           yFract="0.25190389"
                           z3="7.50944"
                           zFract="0.39025234"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.53859"
                           xFract="0.48858519"
                           y3="3.65904"
                           yFract="0.50521614"
                           z3="3.5627"
                           zFract="0.18514723"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.51467"
                           xFract="0.7614293"
                           y3="5.42682"
                           yFract="0.74929955"
                           z3="3.80734"
                           zFract="0.19786074"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.64704"
                           xFract="0.50355926"
                           y3="5.44039"
                           yFract="0.75117321"
                           z3="5.63142"
                           zFract="0.29265496"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.39897"
                           xFract="0.74545421"
                           y3="3.48256"
                           yFract="0.48084894"
                           z3="5.55113"
                           zFract="0.28848243"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.50211"
                           xFract="0.48354828"
                           y3="3.57477"
                           yFract="0.49358069"
                           z3="7.33809"
                           zFract="0.38134758"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.42789"
                           xFract="0.74944729"
                           y3="5.25894"
                           yFract="0.72611979"
                           z3="7.62188"
                           zFract="0.39609565"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a37" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;;s6;s6s7;;s7s8;s2s3;s11;s5s11s12;s2s3s11s12s13;;s5s13s14;s9;s6s7s10s16;s7s10s18;s19;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s16;s15s24;s6s8s18s26;s9s17;s20s28;;s2s12s14s22s23;s31;s12s14s16s25s31s32;s15s22s23s31s32s33;s6s14s16s18s23s27s33s34;s15s17s25s28s35;s18s20s25s28s29s36;s17s26s27s30s36s37;s10s18s20s27s37s38;s9s17s28s29s37s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.136">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0740"
                           xFract="0.01021743"
                           y3="7.19606"
                           yFract="0.99358456"
                           z3="3.74918"
                           zFract="0.19483827"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.91788"
                           xFract="0.26480824"
                           y3="1.85894"
                           yFract="0.25667019"
                           z3="3.87627"
                           zFract="0.20144291"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.18075"
                           xFract="0.02495677"
                           y3="1.80191"
                           yFract="0.24879586"
                           z3="5.60489"
                           zFract="0.29127624"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.90614"
                           xFract="0.26318725"
                           y3="0.01495"
                           yFract="0.0020642"
                           z3="5.59307"
                           zFract="0.29066197"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.15931"
                           xFract="0.98851036"
                           y3="7.20342"
                           yFract="0.99460078"
                           z3="7.49487"
                           zFract="0.38949516"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.86705"
                           xFract="0.25778996"
                           y3="1.51065"
                           yFract="0.2085806"
                           z3="7.3689"
                           zFract="0.38294872"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.24099"
                           xFract="0.9997882"
                           y3="3.55479"
                           yFract="0.49082198"
                           z3="3.42628"
                           zFract="0.17805772"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.72613"
                           xFract="0.23833266"
                           y3="5.32008"
                           yFract="0.7345616"
                           z3="3.65786"
                           zFract="0.19009253"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.15801"
                           xFract="0.98833086"
                           y3="5.25016"
                           yFract="0.7249075"
                           z3="5.75001"
                           zFract="0.29881787"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.90409"
                           xFract="0.2629042"
                           y3="3.59759"
                           yFract="0.49673153"
                           z3="5.68671"
                           zFract="0.29552828"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.24861"
                           xFract="0.03432643"
                           y3="3.5474"
                           yFract="0.48980162"
                           z3="7.49729"
                           zFract="0.38962092"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.88525"
                           xFract="0.2603029"
                           y3="5.62004"
                           yFract="0.7759781"
                           z3="7.56526"
                           zFract="0.39315321"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.71679"
                           xFract="0.51318988"
                           y3="7.06134"
                           yFract="0.97498331"
                           z3="3.73515"
                           zFract="0.19410915"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.55527"
                           xFract="0.76703508"
                           y3="1.67258"
                           yFract="0.23093883"
                           z3="3.72509"
                           zFract="0.19358635"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.78838"
                           xFract="0.52307455"
                           y3="1.81335"
                           yFract="0.25037542"
                           z3="5.43494"
                           zFract="0.28244424"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.70706"
                           xFract="0.78799325"
                           y3="7.14285"
                           yFract="0.98623767"
                           z3="5.76433"
                           zFract="0.29956205"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.95453"
                           xFract="0.54601545"
                           y3="7.22596"
                           yFract="0.99771295"
                           z3="7.39609"
                           zFract="0.38436174"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.63914"
                           xFract="0.7786153"
                           y3="1.85021"
                           yFract="0.25546481"
                           z3="7.52069"
                           zFract="0.39083698"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.53216"
                           xFract="0.48769738"
                           y3="3.64777"
                           yFract="0.50366005"
                           z3="3.55494"
                           zFract="0.18474396"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.50828"
                           xFract="0.76054701"
                           y3="5.4287"
                           yFract="0.74955913"
                           z3="3.81707"
                           zFract="0.19836639"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.64725"
                           xFract="0.50358825"
                           y3="5.4360"
                           yFract="0.75056707"
                           z3="5.62888"
                           zFract="0.29252296"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.40718"
                           xFract="0.74658779"
                           y3="3.48285"
                           yFract="0.48088898"
                           z3="5.54691"
                           zFract="0.28826312"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.50026"
                           xFract="0.48329284"
                           y3="3.58792"
                           yFract="0.49539636"
                           z3="7.3283"
                           zFract="0.38083881"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.43021"
                           xFract="0.74976762"
                           y3="5.25962"
                           yFract="0.72621368"
                           z3="7.61216"
                           zFract="0.39559052"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a37" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;;s6;s6s7;;s7s8;s2s3;s11;s5s11s12;s2s3s11s12s13;;s5s13s14;s9;s6s7s10s16;s7s10s18;s19;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s16;s15s24;s6s8s18s26;s9s17;s20s28;;s2s12s14s22s23;s31;s12s14s16s25s31s32;s15s22s23s31s32s33;s6s14s16s18s23s27s33s34;s15s17s25s28s35;s18s20s25s28s29s36;s17s26s27s30s36s37;s10s18s20s27s37s38;s9s17s28s29s37s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.137">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.06377"
                           xFract="0.00880494"
                           y3="7.19514"
                           yFract="0.99345753"
                           z3="3.74132"
                           zFract="0.1944298"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.91344"
                           xFract="0.26419519"
                           y3="1.84455"
                           yFract="0.25468331"
                           z3="3.86397"
                           zFract="0.2008037"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.16907"
                           xFract="0.02334407"
                           y3="1.80038"
                           yFract="0.24858461"
                           z3="5.60702"
                           zFract="0.29138693"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.90556"
                           xFract="0.26310717"
                           y3="0.01749"
                           yFract="0.0024149"
                           z3="5.58458"
                           zFract="0.29022076"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.14828"
                           xFract="0.98698741"
                           y3="7.19864"
                           yFract="0.99394079"
                           z3="7.47823"
                           zFract="0.38863041"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.86182"
                           xFract="0.25706784"
                           y3="1.50264"
                           yFract="0.20747463"
                           z3="7.36639"
                           zFract="0.38281828"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.00318"
                           xFract="0.00043907"
                           y3="3.55855"
                           yFract="0.49134114"
                           z3="3.41645"
                           zFract="0.17754687"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.73538"
                           xFract="0.23960984"
                           y3="5.32876"
                           yFract="0.73576007"
                           z3="3.65238"
                           zFract="0.18980774"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.16078"
                           xFract="0.98871333"
                           y3="5.24713"
                           yFract="0.72448914"
                           z3="5.75093"
                           zFract="0.29886568"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.90086"
                           xFract="0.26245823"
                           y3="3.60204"
                           yFract="0.49734595"
                           z3="5.69269"
                           zFract="0.29583905"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.2519"
                           xFract="0.03478069"
                           y3="3.55609"
                           yFract="0.49100148"
                           z3="7.48069"
                           zFract="0.38875825"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.88628"
                           xFract="0.26044512"
                           y3="5.61808"
                           yFract="0.77570747"
                           z3="7.55197"
                           zFract="0.39246255"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.72785"
                           xFract="0.51471697"
                           y3="7.07565"
                           yFract="0.97695914"
                           z3="3.73947"
                           zFract="0.19433365"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.56511"
                           xFract="0.76839373"
                           y3="1.67634"
                           yFract="0.23145798"
                           z3="3.71907"
                           zFract="0.1932735"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.78374"
                           xFract="0.52243389"
                           y3="1.79925"
                           yFract="0.24842859"
                           z3="5.44493"
                           zFract="0.2829634"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.70093"
                           xFract="0.78714686"
                           y3="7.14281"
                           yFract="0.98623215"
                           z3="5.74584"
                           zFract="0.29860116"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.95722"
                           xFract="0.54638687"
                           y3="7.22155"
                           yFract="0.99710405"
                           z3="7.38555"
                           zFract="0.38381399"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.64139"
                           xFract="0.77892597"
                           y3="1.87647"
                           yFract="0.25909062"
                           z3="7.53124"
                           zFract="0.39138525"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.52692"
                           xFract="0.48697388"
                           y3="3.63661"
                           yFract="0.50211915"
                           z3="3.54819"
                           zFract="0.18439317"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.50199"
                           xFract="0.75967853"
                           y3="5.4301"
                           yFract="0.74975243"
                           z3="3.82632"
                           zFract="0.1988471"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.6477"
                           xFract="0.50365038"
                           y3="5.43139"
                           yFract="0.74993055"
                           z3="5.62631"
                           zFract="0.2923894"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.41608"
                           xFract="0.74781665"
                           y3="3.48395"
                           yFract="0.48104086"
                           z3="5.5429"
                           zFract="0.28805473"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.49932"
                           xFract="0.48316305"
                           y3="3.6007"
                           yFract="0.49716093"
                           z3="7.31929"
                           zFract="0.38037058"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.43269"
                           xFract="0.75011004"
                           y3="5.25988"
                           yFract="0.72624958"
                           z3="7.60172"
                           zFract="0.39504797"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a37" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;;s6;s6s7;;s7s8;s2s3;s11;s5s11s12;s2s3s11s12s13;s3s6s13s14;s5s13s14s15;s9;s6s7s10s16;s7s10s18;s19;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s16;s24;s6s8s18s26;s9s17;s20s28;;s2s12s14s22s23;s31;s12s14s16s25s31s32;s22s23s31s32s33;s6s14s16s23s27s33s34;s17s25s28s35;s18s20s25s28s29s36;s17s26s27s30s36s37;s10s18s20s27s37s38;s9s17s28s29s37s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.138">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.05386"
                           xFract="0.00743663"
                           y3="7.19423"
                           yFract="0.99333188"
                           z3="3.73341"
                           zFract="0.19401873"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.90855"
                           xFract="0.26352001"
                           y3="1.82965"
                           yFract="0.25262602"
                           z3="3.85043"
                           zFract="0.20010005"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.15644"
                           xFract="0.0216002"
                           y3="1.79908"
                           yFract="0.24840511"
                           z3="5.60903"
                           zFract="0.29149139"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.90489"
                           xFract="0.26301466"
                           y3="0.01876"
                           yFract="0.00259026"
                           z3="5.57553"
                           zFract="0.28975045"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.13829"
                           xFract="0.98560806"
                           y3="7.19354"
                           yFract="0.99323661"
                           z3="7.46242"
                           zFract="0.38780879"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.85711"
                           xFract="0.25641751"
                           y3="1.49547"
                           yFract="0.20648465"
                           z3="7.36446"
                           zFract="0.38271798"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.00777"
                           xFract="0.00107283"
                           y3="3.56249"
                           yFract="0.49188515"
                           z3="3.40886"
                           zFract="0.17715244"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.7449"
                           xFract="0.2409243"
                           y3="5.33803"
                           yFract="0.73704002"
                           z3="3.6476"
                           zFract="0.18955933"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.16464"
                           xFract="0.98924629"
                           y3="5.24421"
                           yFract="0.72408597"
                           z3="5.75134"
                           zFract="0.29888699"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.89701"
                           xFract="0.26192664"
                           y3="3.60672"
                           yFract="0.49799214"
                           z3="5.69742"
                           zFract="0.29608486"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.25503"
                           xFract="0.03521286"
                           y3="3.56477"
                           yFract="0.49219996"
                           z3="7.46421"
                           zFract="0.38790182"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.88739"
                           xFract="0.26059838"
                           y3="5.61603"
                           yFract="0.77542442"
                           z3="7.53794"
                           zFract="0.39173343"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.73833"
                           xFract="0.51616398"
                           y3="7.09071"
                           yFract="0.97903852"
                           z3="3.74368"
                           zFract="0.19455244"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.57447"
                           xFract="0.76968609"
                           y3="1.68051"
                           yFract="0.23203375"
                           z3="3.71297"
                           zFract="0.1929565"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.77864"
                           xFract="0.52172972"
                           y3="1.78441"
                           yFract="0.24637958"
                           z3="5.45574"
                           zFract="0.28352518"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.69329"
                           xFract="0.78609198"
                           y3="7.14337"
                           yFract="0.98630947"
                           z3="5.72571"
                           zFract="0.29755504"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.95917"
                           xFract="0.54665611"
                           y3="7.21747"
                           yFract="0.99654071"
                           z3="7.37509"
                           zFract="0.38327041"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.64309"
                           xFract="0.77916069"
                           y3="1.90307"
                           yFract="0.26276337"
                           z3="7.54104"
                           zFract="0.39189454"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.5229"
                           xFract="0.48641882"
                           y3="3.62555"
                           yFract="0.50059206"
                           z3="3.54253"
                           zFract="0.18409903"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.49583"
                           xFract="0.758828"
                           y3="5.43097"
                           yFract="0.74987256"
                           z3="3.8350"
                           zFract="0.19929818"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.64838"
                           xFract="0.50374427"
                           y3="5.42658"
                           yFract="0.74926642"
                           z3="5.62363"
                           zFract="0.29225012"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.42552"
                           xFract="0.74912006"
                           y3="3.48575"
                           yFract="0.4812894"
                           z3="5.53908"
                           zFract="0.28785621"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.49937"
                           xFract="0.48316996"
                           y3="3.61307"
                           yFract="0.4988689"
                           z3="7.31112"
                           zFract="0.379946"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.43534"
                           xFract="0.75047594"
                           y3="5.25969"
                           yFract="0.72622334"
                           z3="7.59058"
                           zFract="0.39446904"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a37" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;;s6;s6s7;;s7s8;s2s3;s11;s5s11s12;s2s3s11s12s13;s3s6s13s14;s5s13s14s15;s9;s6s7s16;s7s10s18;s19;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s16;s24;s6s8s18s26;s9s17;s20s28;;s2s12s14s22s23;s31;s12s14s16s25s31s32;s22s23s31s32s33;s6s14s16s23s27s33s34;s17s25s28;s18s20s25s28s29s36;s17s26s27s30s36s37;s10s18s20s27s37s38;s9s17s28s29s37s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.139">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04433"
                           xFract="0.00612079"
                           y3="7.19327"
                           yFract="0.99319933"
                           z3="3.72546"
                           zFract="0.19360558"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.90322"
                           xFract="0.26278408"
                           y3="1.81435"
                           yFract="0.2505135"
                           z3="3.83577"
                           zFract="0.19933819"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.14297"
                           xFract="0.01974036"
                           y3="1.7980"
                           yFract="0.24825599"
                           z3="5.61088"
                           zFract="0.29158753"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.90411"
                           xFract="0.26290696"
                           y3="0.01877"
                           yFract="0.00259164"
                           z3="5.56595"
                           zFract="0.28925259"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.1293"
                           xFract="0.98436678"
                           y3="7.18817"
                           yFract="0.99249516"
                           z3="7.44743"
                           zFract="0.38702979"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.85288"
                           xFract="0.25583346"
                           y3="1.48912"
                           yFract="0.20560788"
                           z3="7.3631"
                           zFract="0.38264731"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.01223"
                           xFract="0.00168864"
                           y3="3.56663"
                           yFract="0.49245677"
                           z3="3.40359"
                           zFract="0.17687856"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.75467"
                           xFract="0.24227327"
                           y3="5.34787"
                           yFract="0.73839866"
                           z3="3.64354"
                           zFract="0.18934834"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.16957"
                           xFract="0.98992699"
                           y3="5.24153"
                           yFract="0.72371593"
                           z3="5.75115"
                           zFract="0.29887711"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.89256"
                           xFract="0.26131222"
                           y3="3.61152"
                           yFract="0.49865489"
                           z3="5.70073"
                           zFract="0.29625687"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.25797"
                           xFract="0.0356188"
                           y3="3.57338"
                           yFract="0.49338877"
                           z3="7.44798"
                           zFract="0.38705837"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.88855"
                           xFract="0.26075854"
                           y3="5.61395"
                           yFract="0.77513723"
                           z3="7.52316"
                           zFract="0.39096534"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.74821"
                           xFract="0.51752814"
                           y3="7.10648"
                           yFract="0.98121594"
                           z3="3.74773"
                           zFract="0.19476291"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.58326"
                           xFract="0.77089976"
                           y3="1.68515"
                           yFract="0.23267441"
                           z3="3.70682"
                           zFract="0.19263689"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.77319"
                           xFract="0.52097722"
                           y3="1.7690"
                           yFract="0.24425187"
                           z3="5.46727"
                           zFract="0.28412437"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.68419"
                           xFract="0.78483551"
                           y3="7.14455"
                           yFract="0.9864724"
                           z3="5.70401"
                           zFract="0.29642733"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.96041"
                           xFract="0.54682732"
                           y3="7.21378"
                           yFract="0.99603122"
                           z3="7.36472"
                           zFract="0.3827315"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.64423"
                           xFract="0.77931809"
                           y3="1.9299"
                           yFract="0.26646788"
                           z3="7.55008"
                           zFract="0.39236433"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.52007"
                           xFract="0.48602808"
                           y3="3.61462"
                           yFract="0.49908292"
                           z3="3.53801"
                           zFract="0.18386413"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.48981"
                           xFract="0.7579968"
                           y3="5.43124"
                           yFract="0.74990984"
                           z3="3.84303"
                           zFract="0.19971548"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.64927"
                           xFract="0.50386716"
                           y3="5.42162"
                           yFract="0.74858157"
                           z3="5.62079"
                           zFract="0.29210253"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.43537"
                           xFract="0.75048008"
                           y3="3.48814"
                           yFract="0.48161939"
                           z3="5.53542"
                           zFract="0.287666"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.50043"
                           xFract="0.48331631"
                           y3="3.62495"
                           yFract="0.50050921"
                           z3="7.30386"
                           zFract="0.37956871"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.43814"
                           xFract="0.75086254"
                           y3="5.25903"
                           yFract="0.72613222"
                           z3="7.57876"
                           zFract="0.39385478"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a37" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;;s6;s6s7;;s7s8;s2s3;s11;s5s11s12;s2s3s11s12s13;s3s6s13s14;s5s13s14s15;s9;s6s7;s7s10s18;s19;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s16;s24;s6s8s18s26;s9s17;s20s28;;s2s12s14s22s23;s31;s12s14s16s25s31s32;s22s23s31s32s33;s6s14s16s23s27s33s34;s17s25s28;s18s20s25s28s29s36;s17s26s27s30s36s37;s18s20s27s37s38;s9s17s28s29s37s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.140">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03523"
                           xFract="0.00486433"
                           y3="7.19223"
                           yFract="0.99305574"
                           z3="3.71747"
                           zFract="0.19319035"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.89745"
                           xFract="0.2619874"
                           y3="1.79871"
                           yFract="0.24835403"
                           z3="3.82012"
                           zFract="0.19852489"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.12879"
                           xFract="0.01778247"
                           y3="1.79713"
                           yFract="0.24813587"
                           z3="5.61253"
                           zFract="0.29167328"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.90317"
                           xFract="0.26277718"
                           y3="0.01751"
                           yFract="0.00241767"
                           z3="5.55585"
                           zFract="0.28872772"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.12122"
                           xFract="0.98325114"
                           y3="7.18261"
                           yFract="0.99172747"
                           z3="7.43323"
                           zFract="0.38629184"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.84912"
                           xFract="0.25531431"
                           y3="1.48359"
                           yFract="0.20484433"
                           z3="7.36228"
                           zFract="0.38260469"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.01657"
                           xFract="0.00228788"
                           y3="3.57099"
                           yFract="0.49305877"
                           z3="3.40067"
                           zFract="0.17672682"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.76469"
                           xFract="0.24365677"
                           y3="5.35825"
                           yFract="0.73983186"
                           z3="3.64019"
                           zFract="0.18917425"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.17551"
                           xFract="0.99074715"
                           y3="5.23922"
                           yFract="0.72339698"
                           z3="5.75025"
                           zFract="0.29883034"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.88757"
                           xFract="0.26062323"
                           y3="3.61634"
                           yFract="0.4993204"
                           z3="5.70245"
                           zFract="0.29634626"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.2607"
                           xFract="0.03599574"
                           y3="3.58186"
                           yFract="0.49455963"
                           z3="7.43216"
                           zFract="0.38623623"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.88975"
                           xFract="0.26092423"
                           y3="5.61188"
                           yFract="0.77485142"
                           z3="7.50768"
                           zFract="0.39016087"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.75747"
                           xFract="0.5188067"
                           y3="7.12289"
                           yFract="0.98348173"
                           z3="3.75158"
                           zFract="0.19496299"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.5914"
                           xFract="0.77202368"
                           y3="1.6903"
                           yFract="0.23338549"
                           z3="3.70069"
                           zFract="0.19231833"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.76746"
                           xFract="0.52018606"
                           y3="1.75323"
                           yFract="0.24207445"
                           z3="5.47948"
                           zFract="0.2847589"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.67369"
                           xFract="0.78338574"
                           y3="7.14633"
                           yFract="0.98671817"
                           z3="5.68085"
                           zFract="0.29522375"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.96098"
                           xFract="0.54690602"
                           y3="7.21047"
                           yFract="0.99557419"
                           z3="7.35446"
                           zFract="0.3821983"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.6448"
                           xFract="0.7793968"
                           y3="1.95687"
                           yFract="0.27019172"
                           z3="7.55836"
                           zFract="0.39279463"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.51843"
                           xFract="0.48580163"
                           y3="3.60383"
                           yFract="0.4975931"
                           z3="3.5347"
                           zFract="0.18369212"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.48393"
                           xFract="0.75718493"
                           y3="5.43086"
                           yFract="0.74985737"
                           z3="3.85034"
                           zFract="0.20009537"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.65035"
                           xFract="0.50401628"
                           y3="5.41657"
                           yFract="0.7478843"
                           z3="5.61769"
                           zFract="0.29194143"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.4455"
                           xFract="0.75187876"
                           y3="3.49102"
                           yFract="0.48201704"
                           z3="5.5319"
                           zFract="0.28748308"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.50254"
                           xFract="0.48360765"
                           y3="3.63629"
                           yFract="0.50207497"
                           z3="7.29753"
                           zFract="0.37923975"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.44109"
                           xFract="0.75126986"
                           y3="5.25791"
                           yFract="0.72597757"
                           z3="7.56628"
                           zFract="0.39320621"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a37" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;;s6;s6s7;;s7s8;s2s3;s11;s5s11s12;s2s3s11s12s13;s3s6s13s14;s5s13s14s15;s9;s6s7;s7s10s18;s19;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s16;s24;s6s8s18s26;s9s17;s20s28;;s2s12s14s22s23;s31;s12s14s16s25s31s32;s22s23s31s32s33;s6s14s16s23s33s34;s17s25s28;s18s20s25s28s29s36;s17s26s27s30s36s37;s18s20s27s37s38;s9s17s28s29s37s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.141">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02661"
                           xFract="0.00367413"
                           y3="7.19108"
                           yFract="0.99289695"
                           z3="3.70945"
                           zFract="0.19277357"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.89126"
                           xFract="0.26113272"
                           y3="1.78283"
                           yFract="0.24616142"
                           z3="3.80357"
                           zFract="0.19766482"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.11403"
                           xFract="0.01574451"
                           y3="1.79645"
                           yFract="0.24804198"
                           z3="5.61396"
                           zFract="0.29174759"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.90202"
                           xFract="0.26261839"
                           y3="0.01501"
                           yFract="0.00207248"
                           z3="5.54528"
                           zFract="0.28817841"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.1140"
                           xFract="0.98225425"
                           y3="7.17691"
                           yFract="0.99094045"
                           z3="7.41977"
                           zFract="0.38559235"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.84581"
                           xFract="0.25485728"
                           y3="1.47887"
                           yFract="0.20419263"
                           z3="7.36194"
                           zFract="0.38258702"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.02079"
                           xFract="0.00287055"
                           y3="3.57559"
                           yFract="0.49369391"
                           z3="3.40013"
                           zFract="0.17669875"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.77493"
                           xFract="0.24507064"
                           y3="5.36913"
                           yFract="0.7413341"
                           z3="3.63755"
                           zFract="0.18903705"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.18243"
                           xFract="0.99170262"
                           y3="5.23743"
                           yFract="0.72314983"
                           z3="5.74853"
                           zFract="0.29874096"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.8821"
                           xFract="0.25986797"
                           y3="3.62107"
                           yFract="0.49997349"
                           z3="5.70246"
                           zFract="0.29634678"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.26319"
                           xFract="0.03633954"
                           y3="3.59016"
                           yFract="0.49570564"
                           z3="7.41689"
                           zFract="0.38544268"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.89098"
                           xFract="0.26109406"
                           y3="5.60986"
                           yFract="0.77457251"
                           z3="7.49152"
                           zFract="0.38932107"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.7661"
                           xFract="0.51999828"
                           y3="7.13987"
                           yFract="0.98582621"
                           z3="3.75519"
                           zFract="0.19515059"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.5988"
                           xFract="0.77304542"
                           y3="1.69602"
                           yFract="0.23417527"
                           z3="3.6946"
                           zFract="0.19200184"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.76152"
                           xFract="0.5193659"
                           y3="1.73731"
                           yFract="0.23987632"
                           z3="5.4923"
                           zFract="0.28542513"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.66188"
                           xFract="0.78175509"
                           y3="7.14869"
                           yFract="0.98704402"
                           z3="5.65639"
                           zFract="0.2939526"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.96092"
                           xFract="0.54689774"
                           y3="7.20758"
                           yFract="0.99517516"
                           z3="7.34434"
                           zFract="0.38167238"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.6448"
                           xFract="0.7793968"
                           y3="1.98386"
                           yFract="0.27391832"
                           z3="7.56586"
                           zFract="0.39318439"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.51796"
                           xFract="0.48573674"
                           y3="3.59319"
                           yFract="0.496124"
                           z3="3.53265"
                           zFract="0.18358558"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.4782"
                           xFract="0.75639377"
                           y3="5.42978"
                           yFract="0.74970825"
                           z3="3.85683"
                           zFract="0.20043265"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.65161"
                           xFract="0.50419025"
                           y3="5.41146"
                           yFract="0.74717875"
                           z3="5.61429"
                           zFract="0.29176474"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.45576"
                           xFract="0.7532954"
                           y3="3.49428"
                           yFract="0.48246716"
                           z3="5.52849"
                           zFract="0.28730586"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.50571"
                           xFract="0.48404534"
                           y3="3.64699"
                           yFract="0.50355235"
                           z3="7.29216"
                           zFract="0.37896068"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.44418"
                           xFract="0.75169651"
                           y3="5.25632"
                           yFract="0.72575804"
                           z3="7.55315"
                           zFract="0.39252387"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a37" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a40" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s4;s6;s6s7;;s7s8;s2s3;s11;s5s11s12;s2s3s11s12s13;s3s6s13s14;s5s13s14s15;s9;s6s7;s7s10s18;s18s19;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s16;s24;s6s8s10s18s26;s9s17s25;s20s28;;s2s12s14s22s23;s31;s12s14s16s25s31s32;s22s23s31s32s33;s6s14s16s23s33s34;s17s25s28;s18s20s25s28s29s36;s17s26s27s30s36s37;s18s20s27s37s38;s9s17s28s29s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.142">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01851"
                           xFract="0.00255574"
                           y3="7.18977"
                           yFract="0.99271608"
                           z3="3.70141"
                           zFract="0.19235574"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.88466"
                           xFract="0.26022144"
                           y3="1.7668"
                           yFract="0.2439481"
                           z3="3.78624"
                           zFract="0.19676421"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.09882"
                           xFract="0.01364441"
                           y3="1.79592"
                           yFract="0.2479688"
                           z3="5.61514"
                           zFract="0.29180891"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.90061"
                           xFract="0.26242371"
                           y3="0.01131"
                           yFract="0.00156161"
                           z3="5.53428"
                           zFract="0.28760676"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.10754"
                           xFract="0.9813623"
                           y3="7.17114"
                           yFract="0.99014377"
                           z3="7.40699"
                           zFract="0.38492819"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.84292"
                           xFract="0.25445825"
                           y3="1.47494"
                           yFract="0.20365"
                           z3="7.36203"
                           zFract="0.3825917"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.02491"
                           xFract="0.00343941"
                           y3="3.58042"
                           yFract="0.49436081"
                           z3="3.40199"
                           zFract="0.17679541"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.78538"
                           xFract="0.24651351"
                           y3="5.38045"
                           yFract="0.74289709"
                           z3="3.63561"
                           zFract="0.18893623"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.19026"
                           xFract="0.99278373"
                           y3="5.23631"
                           yFract="0.72299519"
                           z3="5.74586"
                           zFract="0.2986022"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.87626"
                           xFract="0.25906162"
                           y3="3.6256"
                           yFract="0.50059896"
                           z3="5.70066"
                           zFract="0.29625324"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.26543"
                           xFract="0.03664883"
                           y3="3.59821"
                           yFract="0.49681713"
                           z3="7.40232"
                           zFract="0.3846855"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.89221"
                           xFract="0.26126389"
                           y3="5.60794"
                           yFract="0.77430741"
                           z3="7.47475"
                           zFract="0.38844956"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.77408"
                           xFract="0.5211001"
                           y3="7.15734"
                           yFract="0.98823835"
                           z3="3.75848"
                           zFract="0.19532157"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.60539"
                           xFract="0.77395532"
                           y3="1.70235"
                           yFract="0.23504927"
                           z3="3.68861"
                           zFract="0.19169055"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.75544"
                           xFract="0.51852641"
                           y3="1.72143"
                           yFract="0.23768371"
                           z3="5.50565"
                           zFract="0.28611891"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.64887"
                           xFract="0.77995875"
                           y3="7.15161"
                           yFract="0.98744719"
                           z3="5.6308"
                           zFract="0.29262273"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.96027"
                           xFract="0.54680799"
                           y3="7.2051"
                           yFract="0.99483274"
                           z3="7.33439"
                           zFract="0.3811553"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.64423"
                           xFract="0.77931809"
                           y3="2.01081"
                           yFract="0.2776394"
                           z3="7.57257"
                           zFract="0.39353309"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.51862"
                           xFract="0.48582787"
                           y3="3.58273"
                           yFract="0.49467976"
                           z3="3.53191"
                           zFract="0.18354713"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.47262"
                           xFract="0.75562332"
                           y3="5.42796"
                           yFract="0.74945696"
                           z3="3.8624"
                           zFract="0.20072211"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.65302"
                           xFract="0.50438494"
                           y3="5.40634"
                           yFract="0.74647181"
                           z3="5.61051"
                           zFract="0.2915683"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.46604"
                           xFract="0.75471479"
                           y3="3.49785"
                           yFract="0.48296008"
                           z3="5.52518"
                           zFract="0.28713385"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.5099"
                           xFract="0.48462387"
                           y3="3.6570"
                           yFract="0.50493447"
                           z3="7.28776"
                           zFract="0.37873202"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.4474"
                           xFract="0.7521411"
                           y3="5.25426"
                           yFract="0.72547361"
                           z3="7.53941"
                           zFract="0.39180983"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a37" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s4;s6;s6s7;;s7s8;s2s3;s11;s5s11s12;s2s3s11s12s13;s3s6s13s14;s5s13s14s15;s9;s6s7;s7s10s18;s18s19;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s16;s24;s6s8s10s18s26;s9s17s25;s20s28;;s2s12s14s22s23;s31;s12s14s16s25s31s32;s22s23s31s32s33;s6s14s16s23s33s34;s17s25s28;s18s20s25s28s29s36;s17s26s27s30s36s37;s18s20s27s37s38;s9s17s29s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.143">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01099"
                           xFract="0.00151743"
                           y3="7.18828"
                           yFract="0.99251035"
                           z3="3.69334"
                           zFract="0.19193636"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.87767"
                           xFract="0.2592563"
                           y3="1.7507"
                           yFract="0.24172512"
                           z3="3.76822"
                           zFract="0.19582774"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08331"
                           xFract="0.0115029"
                           y3="1.7955"
                           yFract="0.24791081"
                           z3="5.61606"
                           zFract="0.29185672"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.89889"
                           xFract="0.26218622"
                           y3="0.00646"
                           yFract="0.00089195"
                           z3="5.5229"
                           zFract="0.28701536"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.10175"
                           xFract="0.98056285"
                           y3="7.16537"
                           yFract="0.98934708"
                           z3="7.3948"
                           zFract="0.3842947"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.84041"
                           xFract="0.25411169"
                           y3="1.47178"
                           yFract="0.20321369"
                           z3="7.36245"
                           zFract="0.38261353"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.02893"
                           xFract="0.00399446"
                           y3="3.58548"
                           yFract="0.49505946"
                           z3="3.40625"
                           zFract="0.1770168"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.79602"
                           xFract="0.24798261"
                           y3="5.39217"
                           yFract="0.74451531"
                           z3="3.63434"
                           zFract="0.18887023"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.19893"
                           xFract="0.99398083"
                           y3="5.23602"
                           yFract="0.72295515"
                           z3="5.74213"
                           zFract="0.29840836"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.87016"
                           xFract="0.25821937"
                           y3="3.62984"
                           yFract="0.50118439"
                           z3="5.69696"
                           zFract="0.29606095"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.26737"
                           xFract="0.03691669"
                           y3="3.60595"
                           yFract="0.49788582"
                           z3="7.3886"
                           zFract="0.3839725"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.89344"
                           xFract="0.26143372"
                           y3="5.60615"
                           yFract="0.77406026"
                           z3="7.4574"
                           zFract="0.38754791"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.78141"
                           xFract="0.52211218"
                           y3="7.17518"
                           yFract="0.99070158"
                           z3="3.76141"
                           zFract="0.19547384"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.6111"
                           xFract="0.77474372"
                           y3="1.70932"
                           yFract="0.23601164"
                           z3="3.68273"
                           zFract="0.19138498"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.74925"
                           xFract="0.51767174"
                           y3="1.70582"
                           yFract="0.23552839"
                           z3="5.51948"
                           zFract="0.28683763"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.63479"
                           xFract="0.77801468"
                           y3="7.15504"
                           yFract="0.98792079"
                           z3="5.60429"
                           zFract="0.29124506"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.95906"
                           xFract="0.54664092"
                           y3="7.20301"
                           yFract="0.99454417"
                           z3="7.32466"
                           zFract="0.38064965"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.64307"
                           xFract="0.77915793"
                           y3="2.03761"
                           yFract="0.28133976"
                           z3="7.57851"
                           zFract="0.39384178"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.52036"
                           xFract="0.48606812"
                           y3="3.57245"
                           yFract="0.49326036"
                           z3="3.53249"
                           zFract="0.18357727"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.4672"
                           xFract="0.75487496"
                           y3="5.42535"
                           yFract="0.74909659"
                           z3="3.86695"
                           zFract="0.20095856"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.65458"
                           xFract="0.50460033"
                           y3="5.40126"
                           yFract="0.7457704"
                           z3="5.60629"
                           zFract="0.29134899"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.47619"
                           xFract="0.75611624"
                           y3="3.50164"
                           yFract="0.48348338"
                           z3="5.52195"
                           zFract="0.28696599"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.51509"
                           xFract="0.48534047"
                           y3="3.66624"
                           yFract="0.50621027"
                           z3="7.28432"
                           zFract="0.37855325"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.45073"
                           xFract="0.75260089"
                           y3="5.25175"
                           yFract="0.72512704"
                           z3="7.52507"
                           zFract="0.3910646"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a37" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s4;s6;s6s7;;s7s8;s2s3;s11;s5s11s12;s2s3s11s12s13;s3s6s13s14;s5s13s14s15;s9;s7;s7s10s18;s18s19;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s16;s24;s6s8s10s26;s9s17s25;s20s28;;s2s12s14s22s23;s31;s12s14s16s25s31s32;s22s23s26s31s32s33;s6s14s16s23s33s34;s17s25s28;s18s20s25s28s29s36;s17s26s27s30s36s37;s18s20s27s37s38;s9s17s29s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.144">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00408"
                           xFract="0.00056334"
                           y3="7.18659"
                           yFract="0.992277"
                           z3="3.68528"
                           zFract="0.1915175"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.87032"
                           xFract="0.25824146"
                           y3="1.73462"
                           yFract="0.2395049"
                           z3="3.74962"
                           zFract="0.19486113"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.06764"
                           xFract="0.00933929"
                           y3="1.79516"
                           yFract="0.24786387"
                           z3="5.61671"
                           zFract="0.2918905"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.8968"
                           xFract="0.26189765"
                           y3="0.00052"
                           yFract="0.0000718"
                           z3="5.51121"
                           zFract="0.28640785"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.09654"
                           xFract="0.97984349"
                           y3="7.15966"
                           yFract="0.98855868"
                           z3="7.38312"
                           zFract="0.38368771"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.83826"
                           xFract="0.25381483"
                           y3="1.46935"
                           yFract="0.20287817"
                           z3="7.36315"
                           zFract="0.38264991"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.03289"
                           xFract="0.00454123"
                           y3="3.59079"
                           yFract="0.49579263"
                           z3="3.41286"
                           zFract="0.17736031"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.80683"
                           xFract="0.24947518"
                           y3="5.4042"
                           yFract="0.74617633"
                           z3="3.63372"
                           zFract="0.18883801"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.20836"
                           xFract="0.99528286"
                           y3="5.23671"
                           yFract="0.72305042"
                           z3="5.73722"
                           zFract="0.29815319"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.86396"
                           xFract="0.25736332"
                           y3="3.63367"
                           yFract="0.50171321"
                           z3="5.69131"
                           zFract="0.29576733"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.2690"
                           xFract="0.03714175"
                           y3="3.61331"
                           yFract="0.49890204"
                           z3="7.37589"
                           zFract="0.38331198"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.89464"
                           xFract="0.26159941"
                           y3="5.60454"
                           yFract="0.77383796"
                           z3="7.43953"
                           zFract="0.38661924"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.78805"
                           xFract="0.52302899"
                           y3="7.19329"
                           yFract="0.99320209"
                           z3="3.76389"
                           zFract="0.19560272"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.61587"
                           xFract="0.77540233"
                           y3="1.71697"
                           yFract="0.23706791"
                           z3="3.6770"
                           zFract="0.1910872"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.7430"
                           xFract="0.51680878"
                           y3="1.6907"
                           yFract="0.23344072"
                           z3="5.5337"
                           zFract="0.28757662"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.61981"
                           xFract="0.77594634"
                           y3="7.15896"
                           yFract="0.98846203"
                           z3="5.57708"
                           zFract="0.289831"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.95735"
                           xFract="0.54640482"
                           y3="7.20129"
                           yFract="0.99430668"
                           z3="7.31519"
                           zFract="0.38015751"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.64132"
                           xFract="0.7789163"
                           y3="2.06417"
                           yFract="0.28500699"
                           z3="7.58367"
                           zFract="0.39410994"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.52314"
                           xFract="0.48645196"
                           y3="3.56237"
                           yFract="0.49186858"
                           z3="3.53443"
                           zFract="0.18367809"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.46195"
                           xFract="0.75415007"
                           y3="5.42193"
                           yFract="0.74862437"
                           z3="3.8704"
                           zFract="0.20113785"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.65627"
                           xFract="0.50483367"
                           y3="5.39626"
                           yFract="0.74508003"
                           z3="5.60159"
                           zFract="0.29110474"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.48611"
                           xFract="0.75748593"
                           y3="3.50557"
                           yFract="0.48402601"
                           z3="5.51878"
                           zFract="0.28680125"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.52121"
                           xFract="0.48618548"
                           y3="3.67465"
                           yFract="0.50737146"
                           z3="7.28179"
                           zFract="0.37842177"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.45417"
                           xFract="0.75307586"
                           y3="5.2488"
                           yFract="0.72471972"
                           z3="7.51017"
                           zFract="0.39029028"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
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                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a13" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
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                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a37" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s4;s6;s6s7;;s7s8;s2s3;s11;s5s11s12;s2s3s11s12s13;s3s6s13s14;s5s13s14s15;s9;s7;s7s10s18;s18s19;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s16;s24;s6s8s10s26;s9s17s25;s20s28;;s2s12s14s22s23;s31;s12s14s16s25s31s32;s22s23s26s31s32s33;s6s14s16s23s33s34;s17s25s28;s18s20s25s28s29s36;s17s26s27s30s36s37;s18s20s27s30s37s38;s9s17s29s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.145">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.24033"
                           xFract="0.99969707"
                           y3="7.18466"
                           yFract="0.99201052"
                           z3="3.67723"
                           zFract="0.19109915"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.86264"
                           xFract="0.25718106"
                           y3="1.71868"
                           yFract="0.23730401"
                           z3="3.73059"
                           zFract="0.19387218"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.05195"
                           xFract="0.00717291"
                           y3="1.79483"
                           yFract="0.2478183"
                           z3="5.61709"
                           zFract="0.29191025"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.8943"
                           xFract="0.26155246"
                           y3="7.23612"
                           yFract="0.99911578"
                           z3="5.49929"
                           zFract="0.28578839"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.09182"
                           xFract="0.97919178"
                           y3="7.15408"
                           yFract="0.98778824"
                           z3="7.37187"
                           zFract="0.38310307"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.83643"
                           xFract="0.25356216"
                           y3="1.46762"
                           yFract="0.2026393"
                           z3="7.36402"
                           zFract="0.38269512"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.03679"
                           xFract="0.00507972"
                           y3="3.59632"
                           yFract="0.49655617"
                           z3="3.42178"
                           zFract="0.17782387"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81778"
                           xFract="0.25098709"
                           y3="5.41646"
                           yFract="0.74786911"
                           z3="3.63371"
                           zFract="0.18883749"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.21846"
                           xFract="0.9966774"
                           y3="5.23852"
                           yFract="0.72330033"
                           z3="5.73104"
                           zFract="0.29783203"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.8578"
                           xFract="0.25651278"
                           y3="3.63701"
                           yFract="0.50217438"
                           z3="5.6837"
                           zFract="0.29537185"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.27031"
                           xFract="0.03732262"
                           y3="3.62022"
                           yFract="0.49985613"
                           z3="7.36432"
                           zFract="0.38271071"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.89583"
                           xFract="0.26176372"
                           y3="5.60314"
                           yFract="0.77364466"
                           z3="7.42121"
                           zFract="0.38566718"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.7940"
                           xFract="0.52385053"
                           y3="7.21155"
                           yFract="0.99572331"
                           z3="3.76583"
                           zFract="0.19570354"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.61966"
                           xFract="0.77592563"
                           y3="1.72531"
                           yFract="0.23821944"
                           z3="3.67143"
                           zFract="0.19079774"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.73672"
                           xFract="0.51594168"
                           y3="1.6763"
                           yFract="0.23145246"
                           z3="5.54825"
                           zFract="0.28833276"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.60409"
                           xFract="0.77377583"
                           y3="7.16332"
                           yFract="0.98906403"
                           z3="5.54944"
                           zFract="0.2883946"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.95517"
                           xFract="0.54610382"
                           y3="7.19991"
                           yFract="0.99411614"
                           z3="7.30605"
                           zFract="0.37968252"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.63897"
                           xFract="0.77859183"
                           y3="2.09043"
                           yFract="0.2886328"
                           z3="7.58806"
                           zFract="0.39433808"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.52689"
                           xFract="0.48696974"
                           y3="3.55252"
                           yFract="0.49050856"
                           z3="3.53773"
                           zFract="0.18384958"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.45685"
                           xFract="0.7534459"
                           y3="5.41767"
                           yFract="0.74803618"
                           z3="3.87264"
                           zFract="0.20125426"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.65805"
                           xFract="0.50507944"
                           y3="5.39138"
                           yFract="0.74440623"
                           z3="5.59636"
                           zFract="0.29083295"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.49569"
                           xFract="0.75880867"
                           y3="3.50961"
                           yFract="0.48458383"
                           z3="5.51565"
                           zFract="0.28663859"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.52817"
                           xFract="0.48714647"
                           y3="3.68217"
                           yFract="0.50840978"
                           z3="7.28013"
                           zFract="0.3783355"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.45772"
                           xFract="0.75356602"
                           y3="5.24544"
                           yFract="0.7242558"
                           z3="7.49474"
                           zFract="0.38948841"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a37" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;s6;;;s7;s2s3;s11;s11s12;s2s3s11s12s13;s3s6s13s14;s8s13s14s15;s9;s7;s7s10s18;s8s18s19;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s8s16;s24;s6s10s26;s5s9s17s25;s20s28;;s2s12s14s22s23;s31;s12s14s16s25s31s32;s22s23s26s31s32s33;s6s14s16s23s33s34;s5s17s25s28;s8s18s20s25s28s29s36;s17s26s27s30s36s37;s18s20s27s30s37s38;s9s17s29s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.146">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.2347"
                           xFract="0.99891971"
                           y3="7.18249"
                           yFract="0.9917109"
                           z3="3.6692"
                           zFract="0.19068185"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.85466"
                           xFract="0.25607923"
                           y3="1.70299"
                           yFract="0.23513764"
                           z3="3.71125"
                           zFract="0.19286711"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.0364"
                           xFract="0.00502587"
                           y3="1.79447"
                           yFract="0.2477686"
                           z3="5.61722"
                           zFract="0.29191701"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.89134"
                           xFract="0.26114377"
                           y3="7.22832"
                           yFract="0.99803881"
                           z3="5.48722"
                           zFract="0.28516114"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.08752"
                           xFract="0.97859807"
                           y3="7.1487"
                           yFract="0.9870454"
                           z3="7.36097"
                           zFract="0.38253662"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.83487"
                           xFract="0.25334676"
                           y3="1.46656"
                           yFract="0.20249294"
                           z3="7.36498"
                           zFract="0.38274501"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.04065"
                           xFract="0.00561268"
                           y3="3.60205"
                           yFract="0.49734733"
                           z3="3.43294"
                           zFract="0.17840383"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.82885"
                           xFract="0.25251556"
                           y3="5.42888"
                           yFract="0.74958398"
                           z3="3.63429"
                           zFract="0.18886764"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.22912"
                           xFract="0.99814926"
                           y3="5.24156"
                           yFract="0.72372007"
                           z3="5.72349"
                           zFract="0.29743967"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.85182"
                           xFract="0.25568711"
                           y3="3.63977"
                           yFract="0.50255546"
                           z3="5.67413"
                           zFract="0.29487452"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.27128"
                           xFract="0.03745656"
                           y3="3.62664"
                           yFract="0.50074256"
                           z3="7.3540"
                           zFract="0.3821744"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.89699"
                           xFract="0.26192388"
                           y3="5.60195"
                           yFract="0.77348035"
                           z3="7.40251"
                           zFract="0.38469538"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.7992"
                           xFract="0.52456851"
                           y3="7.22985"
                           yFract="0.99825006"
                           z3="3.76714"
                           zFract="0.19577161"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.62242"
                           xFract="0.77630671"
                           y3="1.73434"
                           yFract="0.23946624"
                           z3="3.66605"
                           zFract="0.19051815"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.73042"
                           xFract="0.51507182"
                           y3="1.66283"
                           yFract="0.22959261"
                           z3="5.56306"
                           zFract="0.28910241"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.58783"
                           xFract="0.77153075"
                           y3="7.16809"
                           yFract="0.98972264"
                           z3="5.52164"
                           zFract="0.28694988"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.95258"
                           xFract="0.54574621"
                           y3="7.1988"
                           yFract="0.99396288"
                           z3="7.29728"
                           zFract="0.37922676"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.6360"
                           xFract="0.77818175"
                           y3="2.11626"
                           yFract="0.29219924"
                           z3="7.5917"
                           zFract="0.39452725"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.53155"
                           xFract="0.48761316"
                           y3="3.54292"
                           yFract="0.48918305"
                           z3="3.54238"
                           zFract="0.18409123"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.45192"
                           xFract="0.7527652"
                           y3="5.41257"
                           yFract="0.74733201"
                           z3="3.87358"
                           zFract="0.20130311"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.65992"
                           xFract="0.50533764"
                           y3="5.38664"
                           yFract="0.74375176"
                           z3="5.59058"
                           zFract="0.29053257"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.50483"
                           xFract="0.76007066"
                           y3="3.5137"
                           yFract="0.48514855"
                           z3="5.51255"
                           zFract="0.28647749"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.53586"
                           xFract="0.48820825"
                           y3="3.68872"
                           yFract="0.50931416"
                           z3="7.27929"
                           zFract="0.37829185"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.46137"
                           xFract="0.75406999"
                           y3="5.24171"
                           yFract="0.72374078"
                           z3="7.47884"
                           zFract="0.38866211"/>
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                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
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                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
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                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
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                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a37" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;s6;;;s7;s2s3;s11;s11s12;s2s3s11s12s13;s3s6s13s14;s8s13s14s15;s9;s7;s7s10s18;s8s18s19;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s8s16;s24;s6s10s26;s5s9s17s25;s20s28;;s2s12s14s22s23;s31;s12s14s16s25s31s32;s22s23s26s31s32s33;s6s14s16s23s33s34;s5s17s25s28;s8s16s18s20s25s28s29s36;s17s26s27s30s36s37;s18s20s27s30s37s38;s9s17s29s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.147">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.22972"
                           xFract="0.99823211"
                           y3="7.18007"
                           yFract="0.99137676"
                           z3="3.66124"
                           zFract="0.19026818"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.84642"
                           xFract="0.25494151"
                           y3="1.68768"
                           yFract="0.23302374"
                           z3="3.69173"
                           zFract="0.19185269"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.02112"
                           xFract="0.00291611"
                           y3="1.79402"
                           yFract="0.24770646"
                           z3="5.61708"
                           zFract="0.29190973"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.88789"
                           xFract="0.26066741"
                           y3="7.21975"
                           yFract="0.99685552"
                           z3="5.47511"
                           zFract="0.2845318"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.08356"
                           xFract="0.9780513"
                           y3="7.14357"
                           yFract="0.98633708"
                           z3="7.35033"
                           zFract="0.38198367"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.83355"
                           xFract="0.2531645"
                           y3="1.46611"
                           yFract="0.20243081"
                           z3="7.36595"
                           zFract="0.38279542"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.04449"
                           xFract="0.00614289"
                           y3="3.60798"
                           yFract="0.49816611"
                           z3="3.44622"
                           zFract="0.17909397"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.84001"
                           xFract="0.25405646"
                           y3="5.44134"
                           yFract="0.75130438"
                           z3="3.63538"
                           zFract="0.18892428"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.24026"
                           xFract="0.9996874"
                           y3="5.24594"
                           yFract="0.72432483"
                           z3="5.71451"
                           zFract="0.296973"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.84619"
                           xFract="0.25490975"
                           y3="3.64185"
                           yFract="0.50284266"
                           z3="5.66265"
                           zFract="0.29427792"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.27193"
                           xFract="0.0375463"
                           y3="3.63252"
                           yFract="0.50155443"
                           z3="7.3450"
                           zFract="0.38170668"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.89812"
                           xFract="0.2620799"
                           y3="5.6010"
                           yFract="0.77334918"
                           z3="7.38354"
                           zFract="0.38370954"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.80361"
                           xFract="0.52517741"
                           y3="0.00553"
                           yFract="0.00076355"
                           z3="3.76772"
                           zFract="0.19580176"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.62415"
                           xFract="0.77654558"
                           y3="1.74407"
                           yFract="0.2408097"
                           z3="3.66085"
                           zFract="0.19024791"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.7241"
                           xFract="0.51419919"
                           y3="1.6505"
                           yFract="0.22789017"
                           z3="5.57804"
                           zFract="0.28988089"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.57123"
                           xFract="0.76923874"
                           y3="7.17323"
                           yFract="0.99043234"
                           z3="5.49394"
                           zFract="0.28551036"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.94964"
                           xFract="0.54534027"
                           y3="7.19791"
                           yFract="0.99383999"
                           z3="7.28896"
                           zFract="0.37879438"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.63242"
                           xFract="0.77768745"
                           y3="2.14161"
                           yFract="0.2956994"
                           z3="7.59461"
                           zFract="0.39467847"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.53701"
                           xFract="0.48836704"
                           y3="3.53358"
                           yFract="0.48789345"
                           z3="3.54836"
                           zFract="0.184402"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.44716"
                           xFract="0.75210797"
                           y3="5.40662"
                           yFract="0.74651047"
                           z3="3.87313"
                           zFract="0.20127973"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.66185"
                           xFract="0.50560412"
                           y3="5.38208"
                           yFract="0.74312215"
                           z3="5.58422"
                           zFract="0.29020205"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.51343"
                           xFract="0.76125809"
                           y3="3.51781"
                           yFract="0.48571603"
                           z3="5.50948"
                           zFract="0.28631795"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.54413"
                           xFract="0.48935012"
                           y3="3.69428"
                           yFract="0.51008184"
                           z3="7.27917"
                           zFract="0.37828561"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.46511"
                           xFract="0.75458638"
                           y3="5.23764"
                           yFract="0.72317883"
                           z3="7.46249"
                           zFract="0.38781243"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a9 a17" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;s6;;;s7;s2s3;s11;s11s12;s2s3s11s12s13;s3s6s13s14;s8s13s14s15;s9;s7;s7s10s18;s8s18s19;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s6s23s24;s24s25;s6s10s25;s5s9s17;s20s28;;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s16s23s33s34;s5s17s28;s8s16s18s20s28s29s36;s17s26s27s30s36s37;s18s20s27s30s37s38;s9s17s29s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.148">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.22539"
                           xFract="0.99763425"
                           y3="7.1774"
                           yFract="0.99100811"
                           z3="3.65335"
                           zFract="0.18985815"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.83793"
                           xFract="0.25376927"
                           y3="1.67287"
                           yFract="0.23097887"
                           z3="3.67216"
                           zFract="0.19083567"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.00625"
                           xFract="0.00086296"
                           y3="1.79343"
                           yFract="0.247625"
                           z3="5.6167"
                           zFract="0.29188998"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.88394"
                           xFract="0.26012202"
                           y3="7.21057"
                           yFract="0.995588"
                           z3="5.46304"
                           zFract="0.28390454"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.07987"
                           xFract="0.97754181"
                           y3="7.13876"
                           yFract="0.98567295"
                           z3="7.33988"
                           zFract="0.38144061"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.83242"
                           xFract="0.25300848"
                           y3="1.46626"
                           yFract="0.20245152"
                           z3="7.36684"
                           zFract="0.38284167"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.04835"
                           xFract="0.00667585"
                           y3="3.61407"
                           yFract="0.49900698"
                           z3="3.46149"
                           zFract="0.17988752"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.85123"
                           xFract="0.25560564"
                           y3="5.45374"
                           yFract="0.75301649"
                           z3="3.63695"
                           zFract="0.18900587"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.00922"
                           xFract="0.00127304"
                           y3="5.2517"
                           yFract="0.72512014"
                           z3="5.70404"
                           zFract="0.29642889"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.84103"
                           xFract="0.25419729"
                           y3="3.6432"
                           yFract="0.50302905"
                           z3="5.64933"
                           zFract="0.29358571"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.27229"
                           xFract="0.03759601"
                           y3="3.63785"
                           yFract="0.50229036"
                           z3="7.33736"
                           zFract="0.38130965"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.89923"
                           xFract="0.26223317"
                           y3="5.60029"
                           yFract="0.77325115"
                           z3="7.36438"
                           zFract="0.38271383"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.80719"
                           xFract="0.52567171"
                           y3="0.02355"
                           yFract="0.00325163"
                           z3="3.76746"
                           zFract="0.19578824"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.62483"
                           xFract="0.77663947"
                           y3="1.75446"
                           yFract="0.24224428"
                           z3="3.65586"
                           zFract="0.18998859"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.71776"
                           xFract="0.51332381"
                           y3="1.63951"
                           yFract="0.22637274"
                           z3="5.59311"
                           zFract="0.29066405"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.5545"
                           xFract="0.76692877"
                           y3="7.17866"
                           yFract="0.99118208"
                           z3="5.46663"
                           zFract="0.28409111"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.94638"
                           xFract="0.54489015"
                           y3="7.19713"
                           yFract="0.9937323"
                           z3="7.28115"
                           zFract="0.37838851"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.62823"
                           xFract="0.77710892"
                           y3="2.16638"
                           yFract="0.29911948"
                           z3="7.5968"
                           zFract="0.39479228"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.5432"
                           xFract="0.48922171"
                           y3="3.52452"
                           yFract="0.4866425"
                           z3="3.55563"
                           zFract="0.18477981"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.44256"
                           xFract="0.75147283"
                           y3="5.39985"
                           yFract="0.74557571"
                           z3="3.87123"
                           zFract="0.20118099"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.66382"
                           xFract="0.50587613"
                           y3="5.37772"
                           yFract="0.74252015"
                           z3="5.57728"
                           zFract="0.2898414"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.52141"
                           xFract="0.76235992"
                           y3="3.52192"
                           yFract="0.48628351"
                           z3="5.50641"
                           zFract="0.28615841"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.55286"
                           xFract="0.4905555"
                           y3="3.69881"
                           yFract="0.51070732"
                           z3="7.2797"
                           zFract="0.37831316"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.46894"
                           xFract="0.75511521"
                           y3="5.23328"
                           yFract="0.72257683"
                           z3="7.44575"
                           zFract="0.38694248"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;s6;;;s7;s2s3;s11;s11s12;s2s3s11s12s13;s3s6s13s14;s8s13s14s15;;s7s17;s7s10s17s18;s8s17s18s19;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s6s23s24;s24s25;s6s10s25;s5s9;s20s28;;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s16s23s33s34;s5s28s35;s8s16s18s20s28s29s36;s26s27s30s36s37;s18s20s27s30s37s38;s9s29s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.149">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.22169"
                           xFract="0.99712338"
                           y3="7.17447"
                           yFract="0.99060355"
                           z3="3.64558"
                           zFract="0.18945436"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.82925"
                           xFract="0.25257079"
                           y3="1.65868"
                           yFract="0.22901961"
                           z3="3.65271"
                           zFract="0.18982489"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.23444"
                           xFract="0.99888381"
                           y3="1.79265"
                           yFract="0.2475173"
                           z3="5.61611"
                           zFract="0.29185932"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.87947"
                           xFract="0.25950484"
                           y3="7.20092"
                           yFract="0.99425559"
                           z3="5.4511"
                           zFract="0.28328404"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.0764"
                           xFract="0.97706269"
                           y3="7.13432"
                           yFract="0.9850599"
                           z3="7.32955"
                           zFract="0.38090377"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.83145"
                           xFract="0.25287455"
                           y3="1.46695"
                           yFract="0.20254679"
                           z3="7.36758"
                           zFract="0.38288013"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.05225"
                           xFract="0.00721434"
                           y3="3.62031"
                           yFract="0.49986855"
                           z3="3.47861"
                           zFract="0.18077722"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.86247"
                           xFract="0.25715759"
                           y3="5.46597"
                           yFract="0.75470513"
                           z3="3.6389"
                           zFract="0.18910721"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.02095"
                           xFract="0.00289264"
                           y3="5.25888"
                           yFract="0.7261115"
                           z3="5.69205"
                           zFract="0.29580579"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.83645"
                           xFract="0.25356492"
                           y3="3.64374"
                           yFract="0.50310361"
                           z3="5.63426"
                           zFract="0.29280255"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.2724"
                           xFract="0.0376112"
                           y3="3.64261"
                           yFract="0.50294759"
                           z3="7.3311"
                           zFract="0.38098432"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.90033"
                           xFract="0.26238505"
                           y3="5.59982"
                           yFract="0.77318625"
                           z3="7.34514"
                           zFract="0.38171396"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.80986"
                           xFract="0.52604037"
                           y3="0.04125"
                           yFract="0.00569553"
                           z3="3.76625"
                           zFract="0.19572536"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.62447"
                           xFract="0.77658976"
                           y3="1.76549"
                           yFract="0.24376723"
                           z3="3.65106"
                           zFract="0.18973914"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.71139"
                           xFract="0.51244428"
                           y3="1.63005"
                           yFract="0.22506657"
                           z3="5.60814"
                           zFract="0.29144513"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.53784"
                           xFract="0.76462846"
                           y3="7.18436"
                           yFract="0.9919691"
                           z3="5.43997"
                           zFract="0.28270564"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.94288"
                           xFract="0.54440689"
                           y3="7.1964"
                           yFract="0.9936315"
                           z3="7.27391"
                           zFract="0.37801226"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.62344"
                           xFract="0.77644755"
                           y3="2.19049"
                           yFract="0.30244843"
                           z3="7.59831"
                           zFract="0.39487076"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.55003"
                           xFract="0.49016475"
                           y3="3.51577"
                           yFract="0.48543436"
                           z3="3.56413"
                           zFract="0.18522154"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.43813"
                           xFract="0.75086116"
                           y3="5.39228"
                           yFract="0.7445305"
                           z3="3.86781"
                           zFract="0.20100326"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.66582"
                           xFract="0.50615228"
                           y3="5.37357"
                           yFract="0.74194714"
                           z3="5.56976"
                           zFract="0.28945059"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.5287"
                           xFract="0.76336647"
                           y3="3.52601"
                           yFract="0.48684823"
                           z3="5.50336"
                           zFract="0.2859999"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.56188"
                           xFract="0.49180092"
                           y3="3.70229"
                           yFract="0.51118781"
                           z3="7.2808"
                           zFract="0.37837032"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.47286"
                           xFract="0.75565645"
                           y3="5.2287"
                           yFract="0.72194445"
                           z3="7.42867"
                           zFract="0.38605486"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;;;;;s2s3;s11;s11s12;s2s3s11s12s13;s3s6s13s14;s8s13s14s15;;s17;s10s17s18;s8s17s18s19;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s6s23s24;s7s24s25;s10s25;s5s9;s20s28;s7;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s16s23s33s34;s5s28s35;s8s16s18s20s28s29s36;s7s26s27s30s36s37;s18s20s27s30s37s38;s9s29s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.150">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.21858"
                           xFract="0.99669397"
                           y3="7.17131"
                           yFract="0.99016724"
                           z3="3.63796"
                           zFract="0.18905836"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.82043"
                           xFract="0.25135298"
                           y3="1.64525"
                           yFract="0.22716528"
                           z3="3.63352"
                           zFract="0.18882762"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.22075"
                           xFract="0.99699359"
                           y3="1.79162"
                           yFract="0.24737509"
                           z3="5.61532"
                           zFract="0.29181827"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.87448"
                           xFract="0.25881585"
                           y3="7.19097"
                           yFract="0.99288176"
                           z3="5.4394"
                           zFract="0.28267601"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.07311"
                           xFract="0.97660843"
                           y3="7.1303"
                           yFract="0.98450485"
                           z3="7.3193"
                           zFract="0.3803711"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.83058"
                           xFract="0.25275443"
                           y3="1.46815"
                           yFract="0.20271248"
                           z3="7.36809"
                           zFract="0.38290663"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.05622"
                           xFract="0.00776249"
                           y3="3.62664"
                           yFract="0.50074256"
                           z3="3.4974"
                           zFract="0.1817537"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.8737"
                           xFract="0.25870815"
                           y3="5.4779"
                           yFract="0.75635234"
                           z3="3.64116"
                           zFract="0.18922466"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.03281"
                           xFract="0.00453019"
                           y3="5.26745"
                           yFract="0.72729479"
                           z3="5.67857"
                           zFract="0.29510526"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.83255"
                           xFract="0.25302643"
                           y3="3.64344"
                           yFract="0.50306219"
                           z3="5.61759"
                           zFract="0.29193623"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.27232"
                           xFract="0.03760015"
                           y3="3.64683"
                           yFract="0.50353026"
                           z3="7.32616"
                           zFract="0.3807276"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.90142"
                           xFract="0.26253555"
                           y3="5.59959"
                           yFract="0.7731545"
                           z3="7.3259"
                           zFract="0.38071409"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.81155"
                           xFract="0.52627371"
                           y3="0.05854"
                           yFract="0.00808282"
                           z3="3.7640"
                           zFract="0.19560843"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.62309"
                           xFract="0.77639922"
                           y3="1.77714"
                           yFract="0.24537578"
                           z3="3.64646"
                           zFract="0.18950009"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.70499"
                           xFract="0.51156061"
                           y3="1.6223"
                           yFract="0.2239965"
                           z3="5.62304"
                           zFract="0.29221946"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.52146"
                           xFract="0.76236682"
                           y3="7.19024"
                           yFract="0.99278097"
                           z3="5.41424"
                           zFract="0.28136849"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.93918"
                           xFract="0.54389602"
                           y3="7.1956"
                           yFract="0.99352104"
                           z3="7.26731"
                           zFract="0.37766927"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.61806"
                           xFract="0.77570471"
                           y3="2.21384"
                           yFract="0.30567244"
                           z3="7.59916"
                           zFract="0.39491493"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.55739"
                           xFract="0.49118098"
                           y3="3.50735"
                           yFract="0.48427178"
                           z3="3.57378"
                           zFract="0.18572304"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.43386"
                           xFract="0.75027159"
                           y3="5.38398"
                           yFract="0.74338449"
                           z3="3.86282"
                           zFract="0.20074394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.66782"
                           xFract="0.50642842"
                           y3="5.36965"
                           yFract="0.7414059"
                           z3="5.5617"
                           zFract="0.28903173"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.53523"
                           xFract="0.76426809"
                           y3="3.53009"
                           yFract="0.48741157"
                           z3="5.50031"
                           zFract="0.2858414"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.57103"
                           xFract="0.4930643"
                           y3="3.70472"
                           yFract="0.51152333"
                           z3="7.28238"
                           zFract="0.37845243"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.47687"
                           xFract="0.75621013"
                           y3="5.22393"
                           yFract="0.72128584"
                           z3="7.4113"
                           zFract="0.38515218"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
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                     <bond atomRefs2="a2 a31" order="S"/>
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                     <bond atomRefs2="a3 a6" order="S"/>
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                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
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                     <bond atomRefs2="a6 a25" order="S"/>
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                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
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                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;;;;;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s13s14;s8s13s14s15;s8;s17;s10s17s18;s8s17s18s19;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s6s23s24;s7s24s25;s10s25;s5s9;s20s28;s7;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s16s18s23s33s34;s5s28s35;s8s16s18s20s28s29s36;s7s26s27s30s36s37;s18s20s27s30s37s38;s9s29s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.151">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.21601"
                           xFract="0.99633912"
                           y3="7.16794"
                           yFract="0.98970193"
                           z3="3.63052"
                           zFract="0.18867171"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.81151"
                           xFract="0.25012137"
                           y3="1.63272"
                           yFract="0.22543522"
                           z3="3.61476"
                           zFract="0.1878527"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.20783"
                           xFract="0.99520968"
                           y3="1.7903"
                           yFract="0.24719283"
                           z3="5.61434"
                           zFract="0.29176734"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.86898"
                           xFract="0.25805645"
                           y3="7.18091"
                           yFract="0.99149274"
                           z3="5.42803"
                           zFract="0.28208514"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.06995"
                           xFract="0.97617212"
                           y3="7.12673"
                           yFract="0.98401193"
                           z3="7.30909"
                           zFract="0.3798405"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.82978"
                           xFract="0.25264397"
                           y3="1.46983"
                           yFract="0.20294444"
                           z3="7.36831"
                           zFract="0.38291806"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.0603"
                           xFract="0.00832583"
                           y3="3.63304"
                           yFract="0.50162623"
                           z3="3.51764"
                           zFract="0.18280554"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.88487"
                           xFract="0.26025043"
                           y3="5.48942"
                           yFract="0.75794295"
                           z3="3.64363"
                           zFract="0.18935302"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.04467"
                           xFract="0.00616774"
                           y3="5.27738"
                           yFract="0.72866586"
                           z3="5.66362"
                           zFract="0.29432833"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.82939"
                           xFract="0.25259012"
                           y3="3.64224"
                           yFract="0.5028965"
                           z3="5.59944"
                           zFract="0.29099301"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.27211"
                           xFract="0.03757116"
                           y3="3.65055"
                           yFract="0.50404389"
                           z3="7.32249"
                           zFract="0.38053688"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.90252"
                           xFract="0.26268743"
                           y3="5.59956"
                           yFract="0.77315035"
                           z3="7.30677"
                           zFract="0.37971994"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.8122"
                           xFract="0.52636346"
                           y3="0.07533"
                           yFract="0.01040107"
                           z3="3.7606"
                           zFract="0.19543174"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.62075"
                           xFract="0.77607613"
                           y3="1.78933"
                           yFract="0.2470589"
                           z3="3.64205"
                           zFract="0.18927091"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.69854"
                           xFract="0.51067004"
                           y3="1.61642"
                           yFract="0.22318462"
                           z3="5.63769"
                           zFract="0.2929808"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.50559"
                           xFract="0.7601756"
                           y3="7.19626"
                           yFract="0.99361217"
                           z3="5.38965"
                           zFract="0.2800906"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.93535"
                           xFract="0.5433672"
                           y3="7.19464"
                           yFract="0.99338849"
                           z3="7.26142"
                           zFract="0.37736318"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.6121"
                           xFract="0.7748818"
                           y3="2.23637"
                           yFract="0.30878324"
                           z3="7.59941"
                           zFract="0.39492792"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.56519"
                           xFract="0.49225795"
                           y3="3.49926"
                           yFract="0.48315477"
                           z3="3.58452"
                           zFract="0.18628118"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.42976"
                           xFract="0.74970549"
                           y3="5.37501"
                           yFract="0.74214597"
                           z3="3.85625"
                           zFract="0.2004025"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.66981"
                           xFract="0.50670319"
                           y3="5.36596"
                           yFract="0.74089641"
                           z3="5.55311"
                           zFract="0.28858532"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.54096"
                           xFract="0.76505925"
                           y3="3.53413"
                           yFract="0.48796939"
                           z3="5.49725"
                           zFract="0.28568238"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.58015"
                           xFract="0.49432353"
                           y3="3.70612"
                           yFract="0.51171663"
                           z3="7.28435"
                           zFract="0.37855481"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.48098"
                           xFract="0.75677761"
                           y3="5.21907"
                           yFract="0.7206148"
                           z3="7.3937"
                           zFract="0.38423754"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;;;;;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s13s14;s8s13s14s15;s8;s17;s10s17s18;s8s17s18s19;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s6s23s24;s7s24s25;s10s25;s5s9;s20s28;s7;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s16s18s23s26s33s34;s5s28s35;s8s16s18s20s28s29s36;s7s26s27s30s36s37;s18s20s27s30s37s38;s9s29s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.152">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.21394"
                           xFract="0.99605331"
                           y3="7.16437"
                           yFract="0.98920901"
                           z3="3.6233"
                           zFract="0.1882965"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.80253"
                           xFract="0.24888147"
                           y3="1.62121"
                           yFract="0.223846"
                           z3="3.59658"
                           zFract="0.18690791"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.19576"
                           xFract="0.99354313"
                           y3="1.78868"
                           yFract="0.24696915"
                           z3="5.6132"
                           zFract="0.29170809"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.86301"
                           xFract="0.25723215"
                           y3="7.17093"
                           yFract="0.99011477"
                           z3="5.41705"
                           zFract="0.28151452"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.0669"
                           xFract="0.975751"
                           y3="7.12365"
                           yFract="0.98358666"
                           z3="7.29889"
                           zFract="0.37931043"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.8290"
                           xFract="0.25253627"
                           y3="1.47195"
                           yFract="0.20323716"
                           z3="7.3682"
                           zFract="0.38291235"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.06451"
                           xFract="0.00890712"
                           y3="3.63946"
                           yFract="0.50251266"
                           z3="3.53915"
                           zFract="0.18392338"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.89597"
                           xFract="0.26178305"
                           y3="5.50039"
                           yFract="0.75945761"
                           z3="3.64621"
                           zFract="0.1894871"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.05644"
                           xFract="0.00779286"
                           y3="5.28858"
                           yFract="0.73021229"
                           z3="5.64727"
                           zFract="0.29347865"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.82702"
                           xFract="0.25226289"
                           y3="3.64013"
                           yFract="0.50260517"
                           z3="5.5800"
                           zFract="0.28998275"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.27185"
                           xFract="0.03753526"
                           y3="3.65379"
                           yFract="0.50449125"
                           z3="7.31998"
                           zFract="0.38040644"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.90364"
                           xFract="0.26284207"
                           y3="5.59971"
                           yFract="0.77317107"
                           z3="7.28788"
                           zFract="0.37873826"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.81173"
                           xFract="0.52629857"
                           y3="0.09152"
                           yFract="0.01263648"
                           z3="3.75598"
                           zFract="0.19519165"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.61748"
                           xFract="0.77562463"
                           y3="1.8020"
                           yFract="0.24880829"
                           z3="3.63782"
                           zFract="0.18905108"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.69201"
                           xFract="0.50976842"
                           y3="1.61253"
                           yFract="0.22264752"
                           z3="5.65201"
                           zFract="0.29372498"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.49042"
                           xFract="0.75808102"
                           y3="7.20234"
                           yFract="0.99445166"
                           z3="5.36645"
                           zFract="0.27888493"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.93143"
                           xFract="0.54282595"
                           y3="7.19341"
                           yFract="0.99321866"
                           z3="7.25628"
                           zFract="0.37709606"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.60561"
                           xFract="0.7739857"
                           y3="2.25798"
                           yFract="0.311767"
                           z3="7.59907"
                           zFract="0.39491025"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.57333"
                           xFract="0.49338187"
                           y3="3.49151"
                           yFract="0.4820847"
                           z3="3.59623"
                           zFract="0.18688972"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.42582"
                           xFract="0.74916148"
                           y3="5.36545"
                           yFract="0.74082599"
                           z3="3.84808"
                           zFract="0.19997792"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.67179"
                           xFract="0.50697657"
                           y3="5.36251"
                           yFract="0.74042005"
                           z3="5.54403"
                           zFract="0.28811345"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.54585"
                           xFract="0.76573443"
                           y3="3.53814"
                           yFract="0.48852306"
                           z3="5.49418"
                           zFract="0.28552283"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.58906"
                           xFract="0.49555376"
                           y3="3.70652"
                           yFract="0.51177186"
                           z3="7.28661"
                           zFract="0.37867226"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.48518"
                           xFract="0.75735752"
                           y3="5.21415"
                           yFract="0.71993548"
                           z3="7.37592"
                           zFract="0.38331354"/>
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                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
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                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;;;;;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s13s14;s8s13s14s15;s8s15;s16s17;s10s17s18;s8s17s18s19;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s6s23s24;s7s24s25;s10s25;s5s9;s20s28;s7;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s16s18s23s26s33s34;s5s28s34s35;s8s16s18s20s28s29s36;s7s26s27s30s36s37;s18s20s27s30s37s38;s9s29s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.153">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.2123"
                           xFract="0.99582687"
                           y3="7.16064"
                           yFract="0.988694"
                           z3="3.61633"
                           zFract="0.18793429"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.79356"
                           xFract="0.24764295"
                           y3="1.61086"
                           yFract="0.22241694"
                           z3="3.57916"
                           zFract="0.18600263"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.18461"
                           xFract="0.99200362"
                           y3="1.78671"
                           yFract="0.24669715"
                           z3="5.61192"
                           zFract="0.29164157"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.85662"
                           xFract="0.25634986"
                           y3="7.16124"
                           yFract="0.98877684"
                           z3="5.40658"
                           zFract="0.28097042"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.06394"
                           xFract="0.9753423"
                           y3="7.12108"
                           yFract="0.98323181"
                           z3="7.28869"
                           zFract="0.37878035"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.8282"
                           xFract="0.25242581"
                           y3="1.47447"
                           yFract="0.2035851"
                           z3="7.3677"
                           zFract="0.38288636"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.06889"
                           xFract="0.00951188"
                           y3="3.64586"
                           yFract="0.50339633"
                           z3="3.5617"
                           zFract="0.18509526"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.90695"
                           xFract="0.26329909"
                           y3="5.51069"
                           yFract="0.76087977"
                           z3="3.64877"
                           zFract="0.18962014"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.06798"
                           xFract="0.00938623"
                           y3="5.30094"
                           yFract="0.73191887"
                           z3="5.6296"
                           zFract="0.29256037"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.82543"
                           xFract="0.25204335"
                           y3="3.63709"
                           yFract="0.50218543"
                           z3="5.55947"
                           zFract="0.28891584"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.27164"
                           xFract="0.03750626"
                           y3="3.65664"
                           yFract="0.50488476"
                           z3="7.31849"
                           zFract="0.380329"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.90477"
                           xFract="0.26299809"
                           y3="5.59998"
                           yFract="0.77320835"
                           z3="7.26933"
                           zFract="0.37777425"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.81007"
                           xFract="0.52606936"
                           y3="0.10706"
                           yFract="0.01478214"
                           z3="3.75007"
                           zFract="0.19488452"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.61336"
                           xFract="0.77505577"
                           y3="1.81508"
                           yFract="0.25061429"
                           z3="3.63376"
                           zFract="0.18884009"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.68542"
                           xFract="0.50885851"
                           y3="1.61071"
                           yFract="0.22239623"
                           z3="5.66586"
                           zFract="0.29444474"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.47612"
                           xFract="0.75610657"
                           y3="7.20841"
                           yFract="0.99528976"
                           z3="5.34481"
                           zFract="0.27776034"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.92748"
                           xFract="0.54228056"
                           y3="7.19181"
                           yFract="0.99299774"
                           z3="7.25195"
                           zFract="0.37687104"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.5986"
                           xFract="0.7730178"
                           y3="2.27859"
                           yFract="0.3146127"
                           z3="7.5982"
                           zFract="0.39486504"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.58172"
                           xFract="0.4945403"
                           y3="3.4841"
                           yFract="0.48106157"
                           z3="3.60883"
                           zFract="0.18754452"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.42206"
                           xFract="0.74864232"
                           y3="5.3554"
                           yFract="0.73943835"
                           z3="3.83834"
                           zFract="0.19947175"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.67375"
                           xFract="0.5072472"
                           y3="5.35931"
                           yFract="0.73997822"
                           z3="5.53452"
                           zFract="0.28761923"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.54989"
                           xFract="0.76629225"
                           y3="3.54212"
                           yFract="0.48907259"
                           z3="5.49111"
                           zFract="0.28536329"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.5976"
                           xFract="0.49673291"
                           y3="3.70596"
                           yFract="0.51169454"
                           z3="7.28909"
                           zFract="0.37880114"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.48949"
                           xFract="0.75795261"
                           y3="5.20926"
                           yFract="0.7192603"
                           z3="7.35801"
                           zFract="0.38238279"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;;;;;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s13s14;s8s13s14s15;s8s15;s15s16s17;s10s17s18;s8s17s18s19;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s6s23s24;s7s24s25;s10s25;s5s9;s20s28;s7;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s16s18s23s26s33s34;s5s28s34s35;s8s16s18s20s28s29s35s36;s7s26s30s36s37;s18s20s27s30s37s38;s9s29s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.154">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.21102"
                           xFract="0.99565014"
                           y3="7.15679"
                           yFract="0.98816241"
                           z3="3.60962"
                           zFract="0.18758558"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.78462"
                           xFract="0.24640857"
                           y3="1.60179"
                           yFract="0.22116461"
                           z3="3.56262"
                           zFract="0.18514307"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.17447"
                           xFract="0.99060355"
                           y3="1.78439"
                           yFract="0.24637682"
                           z3="5.61052"
                           zFract="0.29156882"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.84984"
                           xFract="0.25541372"
                           y3="7.15207"
                           yFract="0.98751071"
                           z3="5.39667"
                           zFract="0.28045541"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.06105"
                           xFract="0.97494327"
                           y3="7.11904"
                           yFract="0.98295014"
                           z3="7.27848"
                           zFract="0.37824976"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.82734"
                           xFract="0.25230707"
                           y3="1.47737"
                           yFract="0.20398552"
                           z3="7.3668"
                           zFract="0.38283959"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.07345"
                           xFract="0.01014149"
                           y3="3.65218"
                           yFract="0.50426895"
                           z3="3.58505"
                           zFract="0.18630872"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.91778"
                           xFract="0.26479443"
                           y3="5.52019"
                           yFract="0.76219147"
                           z3="3.6512"
                           zFract="0.18974642"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.0792"
                           xFract="0.01093541"
                           y3="5.31434"
                           yFract="0.73376906"
                           z3="5.61073"
                           zFract="0.29157973"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.82464"
                           xFract="0.25193427"
                           y3="3.63313"
                           yFract="0.50163866"
                           z3="5.53805"
                           zFract="0.28780268"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.27157"
                           xFract="0.0374966"
                           y3="3.65914"
                           yFract="0.50522994"
                           z3="7.31787"
                           zFract="0.38029678"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.90595"
                           xFract="0.26316102"
                           y3="5.60033"
                           yFract="0.77325667"
                           z3="7.25121"
                           zFract="0.37683258"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.80715"
                           xFract="0.52566619"
                           y3="0.12189"
                           yFract="0.01682977"
                           z3="3.74283"
                           zFract="0.19450827"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.60846"
                           xFract="0.77437921"
                           y3="1.82849"
                           yFract="0.25246585"
                           z3="3.62986"
                           zFract="0.18863742"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.67873"
                           xFract="0.5079348"
                           y3="1.61102"
                           yFract="0.22243903"
                           z3="5.67916"
                           zFract="0.29513592"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.46286"
                           xFract="0.75427572"
                           y3="7.21437"
                           yFract="0.99611268"
                           z3="5.32489"
                           zFract="0.27672513"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.92355"
                           xFract="0.54173794"
                           y3="7.18976"
                           yFract="0.99271469"
                           z3="7.24843"
                           zFract="0.37668811"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.59115"
                           xFract="0.77198916"
                           y3="2.2981"
                           yFract="0.31730651"
                           z3="7.59683"
                           zFract="0.39479384"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.59027"
                           xFract="0.49572083"
                           y3="3.47702"
                           yFract="0.48008401"
                           z3="3.62219"
                           zFract="0.18823882"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.41847"
                           xFract="0.74814664"
                           y3="5.34499"
                           yFract="0.73800101"
                           z3="3.82705"
                           zFract="0.19888503"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.67569"
                           xFract="0.50751506"
                           y3="5.35634"
                           yFract="0.73956814"
                           z3="5.52462"
                           zFract="0.28710475"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.55305"
                           xFract="0.76672856"
                           y3="3.54607"
                           yFract="0.48961798"
                           z3="5.48803"
                           zFract="0.28520323"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.60558"
                           xFract="0.49783473"
                           y3="3.70451"
                           yFract="0.51149434"
                           z3="7.2917"
                           zFract="0.37893678"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.49391"
                           xFract="0.7585629"
                           y3="5.20447"
                           yFract="0.71859893"
                           z3="7.34005"
                           zFract="0.38144944"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;;;;;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s13s14;s8s13s14s15;s8s15;s15s16s17;s10s17s18;s8s17s18s19;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s6s23s24;s7s24s25;s10s25;s5s9;s20s28;s7;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s16s18s23s26s33s34;s5s28s34s35;s8s16s18s20s28s29s35s36;s7s26s30s36s37;s18s20s27s30s37s38;s9s29s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.155">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.21002"
                           xFract="0.99551206"
                           y3="7.15285"
                           yFract="0.9876184"
                           z3="3.60321"
                           zFract="0.18725246"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.77578"
                           xFract="0.245188"
                           y3="1.59412"
                           yFract="0.22010559"
                           z3="3.54714"
                           zFract="0.1843386"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.16537"
                           xFract="0.98934708"
                           y3="1.78171"
                           yFract="0.24600678"
                           z3="5.60902"
                           zFract="0.29149087"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.84276"
                           xFract="0.25443616"
                           y3="7.14363"
                           yFract="0.98634537"
                           z3="5.38741"
                           zFract="0.27997419"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.05823"
                           xFract="0.9745539"
                           y3="7.11755"
                           yFract="0.98274441"
                           z3="7.26824"
                           zFract="0.3777176"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.82639"
                           xFract="0.2521759"
                           y3="1.48062"
                           yFract="0.20443426"
                           z3="7.36546"
                           zFract="0.38276995"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.07821"
                           xFract="0.01079872"
                           y3="3.65839"
                           yFract="0.50512639"
                           z3="3.60894"
                           zFract="0.18755024"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.92844"
                           xFract="0.26626629"
                           y3="5.5288"
                           yFract="0.76338028"
                           z3="3.65337"
                           zFract="0.18985919"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.08999"
                           xFract="0.01242523"
                           y3="5.32861"
                           yFract="0.73573936"
                           z3="5.59079"
                           zFract="0.29054349"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.8246"
                           xFract="0.25192875"
                           y3="3.62825"
                           yFract="0.50096486"
                           z3="5.51596"
                           zFract="0.2866547"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.27172"
                           xFract="0.03751731"
                           y3="3.66138"
                           yFract="0.50553923"
                           z3="7.31796"
                           zFract="0.38030146"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.90717"
                           xFract="0.26332947"
                           y3="5.6007"
                           yFract="0.77330776"
                           z3="7.2336"
                           zFract="0.37591742"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.80292"
                           xFract="0.52508214"
                           y3="0.13597"
                           yFract="0.01877384"
                           z3="3.73426"
                           zFract="0.1940629"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.60286"
                           xFract="0.773606"
                           y3="1.84213"
                           yFract="0.25434917"
                           z3="3.6261"
                           zFract="0.18844202"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.67196"
                           xFract="0.50700005"
                           y3="1.61348"
                           yFract="0.22277869"
                           z3="5.69178"
                           zFract="0.29579176"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45074"
                           xFract="0.75260227"
                           y3="7.22016"
                           yFract="0.99691213"
                           z3="5.30679"
                           zFract="0.27578451"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.91967"
                           xFract="0.54120221"
                           y3="7.18717"
                           yFract="0.99235708"
                           z3="7.24575"
                           zFract="0.37654884"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.58332"
                           xFract="0.77090804"
                           y3="2.31645"
                           yFract="0.31984016"
                           z3="7.59502"
                           zFract="0.39469978"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.59889"
                           xFract="0.49691102"
                           y3="3.47026"
                           yFract="0.47915064"
                           z3="3.6362"
                           zFract="0.18896689"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.41506"
                           xFract="0.74767581"
                           y3="5.33433"
                           yFract="0.73652914"
                           z3="3.81429"
                           zFract="0.19822192"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.6776"
                           xFract="0.50777878"
                           y3="5.35363"
                           yFract="0.73919396"
                           z3="5.51442"
                           zFract="0.28657467"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.55535"
                           xFract="0.76704613"
                           y3="3.5500"
                           yFract="0.49016061"
                           z3="5.48494"
                           zFract="0.28504265"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.61286"
                           xFract="0.49883991"
                           y3="3.70227"
                           yFract="0.51118505"
                           z3="7.29435"
                           zFract="0.37907449"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.49844"
                           xFract="0.75918837"
                           y3="5.19983"
                           yFract="0.71795827"
                           z3="7.32206"
                           zFract="0.38051453"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;;;;;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s13s14;s8s13s14s15;s8s15s16;s15s16s17;s10s17s18;s8s17s18s19;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s6s23s24;s7s23s24s25;s10s25;s5s9;s20s28;s7;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s16s18s23s26s33s34;s5s28s34s35;s8s16s18s20s28s29s35s36;s7s26s30s36s37;s18s20s27s30s37s38;s9s29s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.156">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.20924"
                           xFract="0.99540436"
                           y3="7.14886"
                           yFract="0.98706749"
                           z3="3.5971"
                           zFract="0.18693494"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.76705"
                           xFract="0.24398262"
                           y3="1.58796"
                           yFract="0.21925506"
                           z3="3.53286"
                           zFract="0.1835965"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.15734"
                           xFract="0.98823835"
                           y3="1.77868"
                           yFract="0.24558842"
                           z3="5.60743"
                           zFract="0.29140824"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.83546"
                           xFract="0.25342822"
                           y3="7.13616"
                           yFract="0.98531396"
                           z3="5.37887"
                           zFract="0.27953038"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.05545"
                           xFract="0.97417005"
                           y3="7.11659"
                           yFract="0.98261186"
                           z3="7.25798"
                           zFract="0.37718441"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.82529"
                           xFract="0.25202402"
                           y3="1.48419"
                           yFract="0.20492718"
                           z3="7.36368"
                           zFract="0.38267745"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.08318"
                           xFract="0.01148495"
                           y3="3.66443"
                           yFract="0.50596035"
                           z3="3.63313"
                           zFract="0.18880735"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.9389"
                           xFract="0.26771054"
                           y3="5.53639"
                           yFract="0.76442826"
                           z3="3.65516"
                           zFract="0.18995221"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.10023"
                           xFract="0.0138391"
                           y3="5.34359"
                           yFract="0.7378077"
                           z3="5.56991"
                           zFract="0.28945839"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.82529"
                           xFract="0.25202402"
                           y3="3.62248"
                           yFract="0.50016817"
                           z3="5.49342"
                           zFract="0.28548334"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.27218"
                           xFract="0.03758082"
                           y3="3.66341"
                           yFract="0.50581952"
                           z3="7.31858"
                           zFract="0.38033368"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.90843"
                           xFract="0.26350344"
                           y3="5.60103"
                           yFract="0.77335332"
                           z3="7.21659"
                           zFract="0.37503344"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.79738"
                           xFract="0.52431721"
                           y3="0.14928"
                           yFract="0.0206116"
                           z3="3.72438"
                           zFract="0.19354945"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.59664"
                           xFract="0.77274718"
                           y3="1.85591"
                           yFract="0.25625183"
                           z3="3.62249"
                           zFract="0.18825441"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.66512"
                           xFract="0.50605562"
                           y3="1.61806"
                           yFract="0.22341106"
                           z3="5.70363"
                           zFract="0.29640758"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43986"
                           xFract="0.75110003"
                           y3="7.2257"
                           yFract="0.99767705"
                           z3="5.29059"
                           zFract="0.27494262"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.9159"
                           xFract="0.54068167"
                           y3="7.1840"
                           yFract="0.99191939"
                           z3="7.24389"
                           zFract="0.37645217"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.57518"
                           xFract="0.76978412"
                           y3="2.33357"
                           yFract="0.32220397"
                           z3="7.59281"
                           zFract="0.39458493"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.60748"
                           xFract="0.49809707"
                           y3="3.46383"
                           yFract="0.47826283"
                           z3="3.65073"
                           zFract="0.18972199"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.41182"
                           xFract="0.74722845"
                           y3="5.32356"
                           yFract="0.73504209"
                           z3="3.80009"
                           zFract="0.19748397"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.6795"
                           xFract="0.50804112"
                           y3="5.35115"
                           yFract="0.73885154"
                           z3="5.50395"
                           zFract="0.28603056"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.5568"
                           xFract="0.76724634"
                           y3="3.55389"
                           yFract="0.49069772"
                           z3="5.48186"
                           zFract="0.28488259"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.61926"
                           xFract="0.49972358"
                           y3="3.69932"
                           yFract="0.51077773"
                           z3="7.29696"
                           zFract="0.37921013"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.50308"
                           xFract="0.75982903"
                           y3="5.19542"
                           yFract="0.71734937"
                           z3="7.30412"
                           zFract="0.37958222"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;;;;;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s13s14;s8s13s14s15;s8s15s16;s15s16s17;s10s17s18;s8s17s18s19;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s6s23s24;s7s23s24s25;s10s25;s5s9;s20s28;s7;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s16s18s23s26s34;s5s28s33s34s35;s8s16s18s20s28s29s35s36;s7s26s30s35s36s37;s18s20s27s30s37s38;s9s29s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.157">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.2086"
                           xFract="0.995316"
                           y3="7.14486"
                           yFract="0.9865152"
                           z3="3.59132"
                           zFract="0.18663456"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.75849"
                           xFract="0.24280071"
                           y3="1.5834"
                           yFract="0.21862544"
                           z3="3.51991"
                           zFract="0.18292351"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.15041"
                           xFract="0.98728151"
                           y3="1.77531"
                           yFract="0.24512311"
                           z3="5.60574"
                           zFract="0.29132041"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.82803"
                           xFract="0.25240234"
                           y3="7.12989"
                           yFract="0.98444824"
                           z3="5.3711"
                           zFract="0.27912658"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.05273"
                           xFract="0.97379449"
                           y3="7.11618"
                           yFract="0.98255525"
                           z3="7.24769"
                           zFract="0.37664965"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.82403"
                           xFract="0.25185005"
                           y3="1.48807"
                           yFract="0.2054629"
                           z3="7.36144"
                           zFract="0.38256104"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.08834"
                           xFract="0.01219741"
                           y3="3.67024"
                           yFract="0.50676256"
                           z3="3.65738"
                           zFract="0.19006758"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.94914"
                           xFract="0.26912441"
                           y3="5.54288"
                           yFract="0.76532435"
                           z3="3.65646"
                           zFract="0.19001977"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.10983"
                           xFract="0.0151646"
                           y3="5.35912"
                           yFract="0.73995198"
                           z3="5.54823"
                           zFract="0.28833172"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.82666"
                           xFract="0.25221318"
                           y3="3.61587"
                           yFract="0.49925551"
                           z3="5.47065"
                           zFract="0.28430002"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.27303"
                           xFract="0.03769818"
                           y3="3.6653"
                           yFract="0.50608048"
                           z3="7.31957"
                           zFract="0.38038513"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.90975"
                           xFract="0.2636857"
                           y3="5.60126"
                           yFract="0.77338508"
                           z3="7.20025"
                           zFract="0.37418428"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.7905"
                           xFract="0.52336727"
                           y3="0.16179"
                           yFract="0.0223389"
                           z3="3.71323"
                           zFract="0.19297001"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.5899"
                           xFract="0.77181657"
                           y3="1.86972"
                           yFract="0.25815862"
                           z3="3.6190"
                           zFract="0.18807304"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.65823"
                           xFract="0.5051043"
                           y3="1.6247"
                           yFract="0.22432787"
                           z3="5.71462"
                           zFract="0.29697871"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43026"
                           xFract="0.74977453"
                           y3="7.23092"
                           yFract="0.9983978"
                           z3="5.27634"
                           zFract="0.27420207"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.91225"
                           xFract="0.54017771"
                           y3="7.18021"
                           yFract="0.99139609"
                           z3="7.24282"
                           zFract="0.37639657"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.56682"
                           xFract="0.76862983"
                           y3="2.34939"
                           yFract="0.32438829"
                           z3="7.59025"
                           zFract="0.39445189"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.61596"
                           xFract="0.49926793"
                           y3="3.45771"
                           yFract="0.47741782"
                           z3="3.66565"
                           zFract="0.19049736"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.40876"
                           xFract="0.74680595"
                           y3="5.31282"
                           yFract="0.73355918"
                           z3="3.78453"
                           zFract="0.19667534"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.68139"
                           xFract="0.50830208"
                           y3="5.34893"
                           yFract="0.73854502"
                           z3="5.4933"
                           zFract="0.2854771"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.55743"
                           xFract="0.76733332"
                           y3="3.55775"
                           yFract="0.49123068"
                           z3="5.47876"
                           zFract="0.28472148"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.62464"
                           xFract="0.50046641"
                           y3="3.69578"
                           yFract="0.51028895"
                           z3="7.29945"
                           zFract="0.37933953"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.50784"
                           xFract="0.76048626"
                           y3="5.19131"
                           yFract="0.71678188"
                           z3="7.28628"
                           zFract="0.37865511"/>
                  </atomArray>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
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                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
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                     <bond atomRefs2="a13 a16" order="S"/>
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                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
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                     <bond atomRefs2="a21 a24" order="S"/>
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                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
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                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
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                     <bond atomRefs2="a26 a35" order="S"/>
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                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
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                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
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                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;;;;;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s13s14;s8s13s14s15;s8s15s16;s15s16s17;s10s17s18;s8s17s18s19;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s6s23s24;s7s23s24s25;s10s25;s5s9;s20s28;s7;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s16s18s23s26s34;s5s28s33s34s35;s8s16s18s20s28s29s35s36;s7s26s30s35s36s37;s18s20s27s30s37s38;s9s29s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.158">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.20803"
                           xFract="0.9952373"
                           y3="7.14089"
                           yFract="0.98596705"
                           z3="3.58586"
                           zFract="0.18635081"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.75011"
                           xFract="0.24164366"
                           y3="1.58053"
                           yFract="0.21822917"
                           z3="3.5084"
                           zFract="0.18232535"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.14458"
                           xFract="0.98647654"
                           y3="1.77162"
                           yFract="0.24461362"
                           z3="5.60398"
                           zFract="0.29122895"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.82057"
                           xFract="0.25137231"
                           y3="7.12502"
                           yFract="0.98377582"
                           z3="5.36415"
                           zFract="0.27876541"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.05005"
                           xFract="0.97342446"
                           y3="7.1163"
                           yFract="0.98257182"
                           z3="7.23737"
                           zFract="0.37611334"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.82256"
                           xFract="0.25164708"
                           y3="1.49222"
                           yFract="0.20603591"
                           z3="7.35876"
                           zFract="0.38242177"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.09369"
                           xFract="0.0129361"
                           y3="3.67577"
                           yFract="0.50752611"
                           z3="3.68141"
                           zFract="0.19131638"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.95914"
                           xFract="0.27050514"
                           y3="5.54817"
                           yFract="0.76605476"
                           z3="3.65713"
                           zFract="0.19005459"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.1187"
                           xFract="0.01638931"
                           y3="5.37503"
                           yFract="0.74214873"
                           z3="5.5259"
                           zFract="0.28717127"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.82868"
                           xFract="0.25249209"
                           y3="3.60845"
                           yFract="0.498231"
                           z3="5.44787"
                           zFract="0.28311619"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.27434"
                           xFract="0.03787906"
                           y3="3.6671"
                           yFract="0.50632901"
                           z3="7.32077"
                           zFract="0.38044749"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.9111"
                           xFract="0.2638721"
                           y3="5.60132"
                           yFract="0.77339336"
                           z3="7.18465"
                           zFract="0.37337358"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.78234"
                           xFract="0.52224059"
                           y3="0.17348"
                           yFract="0.02395298"
                           z3="3.70091"
                           zFract="0.19232976"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.58275"
                           xFract="0.77082934"
                           y3="1.88346"
                           yFract="0.26005575"
                           z3="3.61564"
                           zFract="0.18789843"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.65133"
                           xFract="0.50415159"
                           y3="1.63332"
                           yFract="0.22551807"
                           z3="5.7247"
                           zFract="0.29750255"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42194"
                           xFract="0.74862576"
                           y3="7.23578"
                           yFract="0.99906883"
                           z3="5.26401"
                           zFract="0.27356131"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.90877"
                           xFract="0.53969721"
                           y3="7.17577"
                           yFract="0.99078305"
                           z3="7.24249"
                           zFract="0.37637942"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.55832"
                           xFract="0.76745621"
                           y3="2.36385"
                           yFract="0.32638483"
                           z3="7.58738"
                           zFract="0.39430274"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.62426"
                           xFract="0.50041394"
                           y3="3.4519"
                           yFract="0.47661561"
                           z3="3.68082"
                           zFract="0.19128572"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.40587"
                           xFract="0.74640692"
                           y3="5.30223"
                           yFract="0.73209699"
                           z3="3.7677"
                           zFract="0.19580072"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.68329"
                           xFract="0.50856442"
                           y3="5.34697"
                           yFract="0.73827439"
                           z3="5.48252"
                           zFract="0.28491689"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.55727"
                           xFract="0.76731123"
                           y3="3.56156"
                           yFract="0.49175674"
                           z3="5.47566"
                           zFract="0.28456038"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.62885"
                           xFract="0.5010477"
                           y3="3.69177"
                           yFract="0.50973528"
                           z3="7.30178"
                           zFract="0.37946062"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.51272"
                           xFract="0.76116006"
                           y3="5.18756"
                           yFract="0.71626411"
                           z3="7.26857"
                           zFract="0.37773475"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;;;;;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s13s14;s8s14s15;s8s15s16;s15s16s17;s10s17s18;s8s17s18s19;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s6s23s24;s7s23s24s25;s10s25;s5s9;s20s28;s7;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s16s18s23s26s34;s5s28s33s34s35;s8s16s18s20s28s29s35s36;s7s26s30s35s36s37;s18s20s27s30s37s38;s9s29s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.159">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.20748"
                           xFract="0.99516136"
                           y3="7.13701"
                           yFract="0.98543132"
                           z3="3.58074"
                           zFract="0.18608474"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.74194"
                           xFract="0.2405156"
                           y3="1.57942"
                           yFract="0.21807591"
                           z3="3.49844"
                           zFract="0.18180775"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.13984"
                           xFract="0.98582207"
                           y3="1.76764"
                           yFract="0.24406409"
                           z3="5.60215"
                           zFract="0.29113385"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.8132"
                           xFract="0.25035471"
                           y3="7.12175"
                           yFract="0.98332432"
                           z3="5.35805"
                           zFract="0.2784484"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.04742"
                           xFract="0.97306133"
                           y3="7.11695"
                           yFract="0.98266157"
                           z3="7.22705"
                           zFract="0.37557703"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.82086"
                           xFract="0.25141235"
                           y3="1.49664"
                           yFract="0.20664619"
                           z3="7.35564"
                           zFract="0.38225962"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.09918"
                           xFract="0.01369412"
                           y3="3.68096"
                           yFract="0.50824271"
                           z3="3.70497"
                           zFract="0.19254075"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.96887"
                           xFract="0.2718486"
                           y3="5.55221"
                           yFract="0.76661258"
                           z3="3.65709"
                           zFract="0.19005251"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.12672"
                           xFract="0.01749666"
                           y3="5.39115"
                           yFract="0.74437447"
                           z3="5.5031"
                           zFract="0.28598639"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.8313"
                           xFract="0.25285384"
                           y3="3.60027"
                           yFract="0.49710156"
                           z3="5.42533"
                           zFract="0.28194482"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.27617"
                           xFract="0.03813173"
                           y3="3.66886"
                           yFract="0.50657202"
                           z3="7.32202"
                           zFract="0.38051245"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.9125"
                           xFract="0.2640654"
                           y3="5.60116"
                           yFract="0.77337127"
                           z3="7.16983"
                           zFract="0.37260341"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.77293"
                           xFract="0.52094132"
                           y3="0.18436"
                           yFract="0.02545521"
                           z3="3.68751"
                           zFract="0.19163338"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.57526"
                           xFract="0.76979517"
                           y3="1.89699"
                           yFract="0.26192388"
                           z3="3.61241"
                           zFract="0.18773057"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.64445"
                           xFract="0.50320165"
                           y3="1.64377"
                           yFract="0.22696093"
                           z3="5.73382"
                           zFract="0.2979765"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41485"
                           xFract="0.74764681"
                           y3="7.24021"
                           yFract="0.9996805"
                           z3="5.25358"
                           zFract="0.27301928"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.90547"
                           xFract="0.53924157"
                           y3="7.1707"
                           yFract="0.99008302"
                           z3="7.24284"
                           zFract="0.37639761"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.54981"
                           xFract="0.7662812"
                           y3="2.37688"
                           yFract="0.32818393"
                           z3="7.58424"
                           zFract="0.39413956"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.6323"
                           xFract="0.50152405"
                           y3="3.44638"
                           yFract="0.47585345"
                           z3="3.6961"
                           zFract="0.19207979"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.40316"
                           xFract="0.74603274"
                           y3="5.29193"
                           yFract="0.73067483"
                           z3="3.74967"
                           zFract="0.19486373"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.6852"
                           xFract="0.50882814"
                           y3="5.34529"
                           yFract="0.73804243"
                           z3="5.47169"
                           zFract="0.28435407"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.55636"
                           xFract="0.76718558"
                           y3="3.56531"
                           yFract="0.49227452"
                           z3="5.47255"
                           zFract="0.28439876"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.63175"
                           xFract="0.50144811"
                           y3="3.68742"
                           yFract="0.50913466"
                           z3="7.30388"
                           zFract="0.37956975"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.5177"
                           xFract="0.76184767"
                           y3="5.18421"
                           yFract="0.71580156"
                           z3="7.25105"
                           zFract="0.37682427"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a37" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a36" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;;;;;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s13s14;s8s14s15;s8s15s16;s15s16s17;s10s17s18;s8s17s18s19;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s6s23s24;s7s23s24s25;s10s18s25;s5s9;s20s28;s7;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s16s18s23s26s34;s5s28s33s34s35;s8s16s18s20s28s29s35s36;s7s26s30s35s36s37;s18s20s27s30s37s38;s9s29s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.160">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.20689"
                           xFract="0.99507989"
                           y3="7.13326"
                           yFract="0.98491355"
                           z3="3.57593"
                           zFract="0.18583477"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.7340"
                           xFract="0.2394193"
                           y3="1.58012"
                           yFract="0.21817256"
                           z3="3.49011"
                           zFract="0.18137485"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.1362"
                           xFract="0.98531948"
                           y3="1.76344"
                           yFract="0.24348418"
                           z3="5.60023"
                           zFract="0.29103407"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.80601"
                           xFract="0.24936196"
                           y3="7.12026"
                           yFract="0.98311859"
                           z3="5.35281"
                           zFract="0.27817609"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.04485"
                           xFract="0.97270648"
                           y3="7.11809"
                           yFract="0.98281897"
                           z3="7.21672"
                           zFract="0.3750402"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.81889"
                           xFract="0.25114035"
                           y3="1.5013"
                           yFract="0.20728961"
                           z3="7.35211"
                           zFract="0.38207618"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.10476"
                           xFract="0.01446457"
                           y3="3.68575"
                           yFract="0.50890408"
                           z3="3.72782"
                           zFract="0.19372822"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.97833"
                           xFract="0.27315477"
                           y3="5.55495"
                           yFract="0.7669909"
                           z3="3.65625"
                           zFract="0.19000886"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.13383"
                           xFract="0.01847836"
                           y3="5.40734"
                           yFract="0.74660988"
                           z3="5.47996"
                           zFract="0.28478385"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.8345"
                           xFract="0.25329567"
                           y3="3.5914"
                           yFract="0.49587685"
                           z3="5.40322"
                           zFract="0.2807958"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.27855"
                           xFract="0.03846035"
                           y3="3.67061"
                           yFract="0.50681365"
                           z3="7.32321"
                           zFract="0.38057429"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.91394"
                           xFract="0.26426423"
                           y3="5.60072"
                           yFract="0.77331052"
                           z3="7.15582"
                           zFract="0.37187533"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.76236"
                           xFract="0.51948188"
                           y3="0.1944"
                           yFract="0.02684147"
                           z3="3.67317"
                           zFract="0.19088816"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.56755"
                           xFract="0.76873062"
                           y3="1.91022"
                           yFract="0.26375059"
                           z3="3.60931"
                           zFract="0.18756947"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.63765"
                           xFract="0.50226275"
                           y3="1.65592"
                           yFract="0.22863852"
                           z3="5.74194"
                           zFract="0.29839848"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.40895"
                           xFract="0.74683218"
                           y3="0.00168"
                           yFract="0.00023196"
                           z3="5.24497"
                           zFract="0.27257183"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.90236"
                           xFract="0.53881216"
                           y3="7.16503"
                           yFract="0.98930014"
                           z3="7.24379"
                           zFract="0.37644698"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.54139"
                           xFract="0.76511862"
                           y3="2.38841"
                           yFract="0.32977592"
                           z3="7.58086"
                           zFract="0.39396391"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.64001"
                           xFract="0.5025886"
                           y3="3.44114"
                           yFract="0.47512994"
                           z3="3.71136"
                           zFract="0.19287283"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.40062"
                           xFract="0.74568203"
                           y3="5.28203"
                           yFract="0.7293079"
                           z3="3.73056"
                           zFract="0.19387062"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.68715"
                           xFract="0.50909738"
                           y3="5.34389"
                           yFract="0.73784913"
                           z3="5.46086"
                           zFract="0.28379125"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.55474"
                           xFract="0.7669619"
                           y3="3.56898"
                           yFract="0.49278125"
                           z3="5.46942"
                           zFract="0.2842361"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.63322"
                           xFract="0.50165108"
                           y3="3.68288"
                           yFract="0.50850781"
                           z3="7.3057"
                           zFract="0.37966433"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.52277"
                           xFract="0.7625477"
                           y3="5.18132"
                           yFract="0.71540253"
                           z3="7.23375"
                           zFract="0.37592522"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;;;;;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s13s14;s8s14s15;s8s15s16;s15s16s17;s10s17s18;s8s17s18s19;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s6s23s24;s7s23s24s25;s10s18s25;s7s25s26s27;s20;s7;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s16s18s23s26s34;s5s33s34s35;s8s16s18s20s29s35s36;s7s26s30s35s36s37;s18s20s27s30s37s38;s9s29s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.161">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.20622"
                           xFract="0.99498738"
                           y3="7.1297"
                           yFract="0.98442201"
                           z3="3.57144"
                           zFract="0.18560143"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.72628"
                           xFract="0.23835337"
                           y3="1.58268"
                           yFract="0.21852603"
                           z3="3.48346"
                           zFract="0.18102927"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.13362"
                           xFract="0.98496325"
                           y3="1.75904"
                           yFract="0.24287665"
                           z3="5.59822"
                           zFract="0.29092961"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.79914"
                           xFract="0.2484134"
                           y3="7.12071"
                           yFract="0.98318073"
                           z3="5.34843"
                           zFract="0.27794846"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.04233"
                           xFract="0.97235853"
                           y3="7.1197"
                           yFract="0.98304127"
                           z3="7.2064"
                           zFract="0.37450389"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.81662"
                           xFract="0.25082692"
                           y3="1.5062"
                           yFract="0.20796617"
                           z3="7.34817"
                           zFract="0.38187142"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.11036"
                           xFract="0.01523778"
                           y3="3.6901"
                           yFract="0.5095047"
                           z3="3.74969"
                           zFract="0.19486477"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.98748"
                           xFract="0.27441814"
                           y3="5.55636"
                           yFract="0.76718558"
                           z3="3.65455"
                           zFract="0.18992051"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.13992"
                           xFract="0.01931923"
                           y3="5.42345"
                           yFract="0.74883425"
                           z3="5.45665"
                           zFract="0.28357247"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.83824"
                           xFract="0.25381207"
                           y3="3.58188"
                           yFract="0.49456239"
                           z3="5.38177"
                           zFract="0.27968109"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.28152"
                           xFract="0.03887043"
                           y3="3.67238"
                           yFract="0.50705804"
                           z3="7.32419"
                           zFract="0.38062522"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.91539"
                           xFract="0.26446443"
                           y3="5.59996"
                           yFract="0.77320558"
                           z3="7.14265"
                           zFract="0.37119091"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.75073"
                           xFract="0.51787609"
                           y3="0.20359"
                           yFract="0.02811037"
                           z3="3.65806"
                           zFract="0.19010292"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.55971"
                           xFract="0.76764813"
                           y3="1.9230"
                           yFract="0.26551517"
                           z3="3.60634"
                           zFract="0.18741512"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.63099"
                           xFract="0.50134318"
                           y3="1.66959"
                           yFract="0.23052599"
                           z3="5.74904"
                           zFract="0.29876746"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.40411"
                           xFract="0.74616391"
                           y3="0.0052"
                           yFract="0.00071798"
                           z3="5.23807"
                           zFract="0.27221325"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.89945"
                           xFract="0.53841037"
                           y3="7.15878"
                           yFract="0.98843718"
                           z3="7.24525"
                           zFract="0.37652285"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.53318"
                           xFract="0.76398504"
                           y3="2.39842"
                           yFract="0.33115803"
                           z3="7.57727"
                           zFract="0.39377734"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.64733"
                           xFract="0.5035993"
                           y3="3.43617"
                           yFract="0.47444372"
                           z3="3.72646"
                           zFract="0.19365755"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.39826"
                           xFract="0.74535618"
                           y3="5.27265"
                           yFract="0.72801278"
                           z3="3.71046"
                           zFract="0.19282606"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.68913"
                           xFract="0.50937077"
                           y3="5.3428"
                           yFract="0.73769863"
                           z3="5.45009"
                           zFract="0.28323156"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.55247"
                           xFract="0.76664848"
                           y3="3.57256"
                           yFract="0.49327555"
                           z3="5.46627"
                           zFract="0.2840724"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.63315"
                           xFract="0.50164142"
                           y3="3.67826"
                           yFract="0.50786991"
                           z3="7.30721"
                           zFract="0.3797428"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.52792"
                           xFract="0.76325878"
                           y3="5.17893"
                           yFract="0.71507254"
                           z3="7.21671"
                           zFract="0.37503968"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;;;;;s2s3;s11;s11s12;s2s3s6s11s12s13;s6s13s14;s8s14s15;s8s15s16;s15s16s17;s10s17s18;s8s17s18s19;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s4s6s23s24;s7s23s24s25;s10s18s25;s7s25s26s27;s20;s7;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s18s23s26s27s34;s5s33s34s35;s8s16s18s20s29s35s36;s7s26s30s35s36s37;s18s20s27s30s37s38;s9s29s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.162">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.20542"
                           xFract="0.99487692"
                           y3="7.12639"
                           yFract="0.98396498"
                           z3="3.56723"
                           zFract="0.18538265"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.7188"
                           xFract="0.23732058"
                           y3="1.58713"
                           yFract="0.21914045"
                           z3="3.47854"
                           zFract="0.18077358"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.13206"
                           xFract="0.98474786"
                           y3="1.7545"
                           yFract="0.2422498"
                           z3="5.59612"
                           zFract="0.29082048"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.79268"
                           xFract="0.24752144"
                           y3="7.12323"
                           yFract="0.98352867"
                           z3="5.34489"
                           zFract="0.2777645"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.03987"
                           xFract="0.97201887"
                           y3="7.12177"
                           yFract="0.98332708"
                           z3="7.1961"
                           zFract="0.37396861"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.81404"
                           xFract="0.25047069"
                           y3="1.51131"
                           yFract="0.20867173"
                           z3="7.34386"
                           zFract="0.38164744"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.11589"
                           xFract="0.01600133"
                           y3="3.69393"
                           yFract="0.51003352"
                           z3="3.77036"
                           zFract="0.19593895"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.99632"
                           xFract="0.27563871"
                           y3="5.55643"
                           yFract="0.76719525"
                           z3="3.65195"
                           zFract="0.18978539"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.14493"
                           xFract="0.02001098"
                           y3="5.43936"
                           yFract="0.75103099"
                           z3="5.43333"
                           zFract="0.28236057"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.84251"
                           xFract="0.25440164"
                           y3="3.57177"
                           yFract="0.49316647"
                           z3="5.3612"
                           zFract="0.2786121"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.28509"
                           xFract="0.03936335"
                           y3="3.67417"
                           yFract="0.50730519"
                           z3="7.32488"
                           zFract="0.38066108"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.91684"
                           xFract="0.26466464"
                           y3="5.59882"
                           yFract="0.77304818"
                           z3="7.1303"
                           zFract="0.3705491"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.73815"
                           xFract="0.51613912"
                           y3="0.21191"
                           yFract="0.02925914"
                           z3="3.64235"
                           zFract="0.1892865"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.55184"
                           xFract="0.76656149"
                           y3="1.93523"
                           yFract="0.26720381"
                           z3="3.60352"
                           zFract="0.18726857"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.62453"
                           xFract="0.50045122"
                           y3="1.6846"
                           yFract="0.23259847"
                           z3="5.7551"
                           zFract="0.29908239"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.40022"
                           xFract="0.7456268"
                           y3="0.00825"
                           yFract="0.00113911"
                           z3="5.23278"
                           zFract="0.27193834"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.89674"
                           xFract="0.53803619"
                           y3="7.15203"
                           yFract="0.98750518"
                           z3="7.24712"
                           zFract="0.37662003"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.5253"
                           xFract="0.76289702"
                           y3="2.40687"
                           yFract="0.33232475"
                           z3="7.57349"
                           zFract="0.3935809"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.65421"
                           xFract="0.50454924"
                           y3="3.43149"
                           yFract="0.47379753"
                           z3="3.74128"
                           zFract="0.19442772"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.39607"
                           xFract="0.7450538"
                           y3="5.26388"
                           yFract="0.72680187"
                           z3="3.68949"
                           zFract="0.19173628"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.69116"
                           xFract="0.50965106"
                           y3="5.34205"
                           yFract="0.73759507"
                           z3="5.43943"
                           zFract="0.28267757"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.5496"
                           xFract="0.76625221"
                           y3="3.57601"
                           yFract="0.4937519"
                           z3="5.46309"
                           zFract="0.28390714"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.63143"
                           xFract="0.50140393"
                           y3="3.67372"
                           yFract="0.50724306"
                           z3="7.30838"
                           zFract="0.37980361"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.53314"
                           xFract="0.76397952"
                           y3="5.17708"
                           yFract="0.7148171"
                           z3="7.19998"
                           zFract="0.37417025"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;;;;;s2s3;s11;s11s12;s2s3s6s11s12s13;s6s13s14;s8s14s15;s8s15s16;s15s16s17;s10s17s18;s8s17s19;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s4s6s23s24;s7s23s24s25;s10s18s25;s7s25s26s27;s20;s7;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s18s23s26s27s34;s5s33s34s35;s8s16s18s20s29s35s36;s7s26s30s35s36s37;s18s20s27s30s37s38;s9s29s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.163">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.20447"
                           xFract="0.99474575"
                           y3="7.1234"
                           yFract="0.98355214"
                           z3="3.56327"
                           zFract="0.18517685"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.71156"
                           xFract="0.23632093"
                           y3="1.59347"
                           yFract="0.22001584"
                           z3="3.47538"
                           zFract="0.18060936"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.1315"
                           xFract="0.98467054"
                           y3="1.7499"
                           yFract="0.24161466"
                           z3="5.59389"
                           zFract="0.29070459"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.78676"
                           xFract="0.24670405"
                           y3="7.12792"
                           yFract="0.98417623"
                           z3="5.34216"
                           zFract="0.27762262"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.03747"
                           xFract="0.97168749"
                           y3="7.12426"
                           yFract="0.98367089"
                           z3="7.18585"
                           zFract="0.37343594"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.81112"
                           xFract="0.25006752"
                           y3="1.51664"
                           yFract="0.20940766"
                           z3="7.33919"
                           zFract="0.38140475"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.12125"
                           xFract="0.0167414"
                           y3="3.6972"
                           yFract="0.51048502"
                           z3="3.78957"
                           zFract="0.19693726"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.0048"
                           xFract="0.27680958"
                           y3="5.55519"
                           yFract="0.76702404"
                           z3="3.64843"
                           zFract="0.18960247"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.1488"
                           xFract="0.02054532"
                           y3="5.45496"
                           yFract="0.75318494"
                           z3="5.41012"
                           zFract="0.28115438"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.8473"
                           xFract="0.25506301"
                           y3="3.56114"
                           yFract="0.49169875"
                           z3="5.34172"
                           zFract="0.27759976"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.28928"
                           xFract="0.03994188"
                           y3="3.67599"
                           yFract="0.50755648"
                           z3="7.32517"
                           zFract="0.38067615"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.91825"
                           xFract="0.26485932"
                           y3="5.59727"
                           yFract="0.77283417"
                           z3="7.11876"
                           zFract="0.36994939"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.72475"
                           xFract="0.51428894"
                           y3="0.21933"
                           yFract="0.03028364"
                           z3="3.62622"
                           zFract="0.18844825"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.54404"
                           xFract="0.76548452"
                           y3="1.94678"
                           yFract="0.26879856"
                           z3="3.60085"
                           zFract="0.18712982"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.61834"
                           xFract="0.49959655"
                           y3="1.70075"
                           yFract="0.23482836"
                           z3="5.76012"
                           zFract="0.29934327"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.39713"
                           xFract="0.74520015"
                           y3="0.01082"
                           yFract="0.00149395"
                           z3="5.22895"
                           zFract="0.2717393"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.89423"
                           xFract="0.53768962"
                           y3="7.14483"
                           yFract="0.98651106"
                           z3="7.24929"
                           zFract="0.3767328"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.51785"
                           xFract="0.76186838"
                           y3="2.41373"
                           yFract="0.33327194"
                           z3="7.56954"
                           zFract="0.39337563"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.66059"
                           xFract="0.50543015"
                           y3="3.42708"
                           yFract="0.47318863"
                           z3="3.75569"
                           zFract="0.19517658"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.39406"
                           xFract="0.74477627"
                           y3="5.25584"
                           yFract="0.72569176"
                           z3="3.66775"
                           zFract="0.19060649"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.69326"
                           xFract="0.50994101"
                           y3="5.34166"
                           yFract="0.73754122"
                           z3="5.42891"
                           zFract="0.28213087"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.54619"
                           xFract="0.76578138"
                           y3="3.5793"
                           yFract="0.49420616"
                           z3="5.45987"
                           zFract="0.2837398"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.62797"
                           xFract="0.5009262"
                           y3="3.66938"
                           yFract="0.50664382"
                           z3="7.30919"
                           zFract="0.3798457"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.53841"
                           xFract="0.76470717"
                           y3="5.17582"
                           yFract="0.71464313"
                           z3="7.18358"
                           zFract="0.37331797"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;;;;;s2s3;s11;s11s12;s2s3s6s11s12s13;s6s13s14;s8s14s15;s8s15s16;s15s16s17;s10s17s18;s8s17s19;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s4s6s23s24;s7s23s24s25;s10s18s25;s7s25s26s27;s20;s7;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s18s23s26s27s34;s5s33s34s35;s8s16s18s20s29s35s36;s7s26s30s35s36s37;s18s20s27s30s37s38;s9s29s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.164">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.20335"
                           xFract="0.99459111"
                           y3="7.1208"
                           yFract="0.98319315"
                           z3="3.55953"
                           zFract="0.18498249"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.70455"
                           xFract="0.23535303"
                           y3="1.6017"
                           yFract="0.22115218"
                           z3="3.47398"
                           zFract="0.18053661"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.13189"
                           xFract="0.98472439"
                           y3="1.7453"
                           yFract="0.24097953"
                           z3="5.59152"
                           zFract="0.29058142"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.78148"
                           xFract="0.24597502"
                           y3="7.13484"
                           yFract="0.9851317"
                           z3="5.3402"
                           zFract="0.27752077"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.03515"
                           xFract="0.97136716"
                           y3="7.12715"
                           yFract="0.98406992"
                           z3="7.17564"
                           zFract="0.37290534"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.80783"
                           xFract="0.24961326"
                           y3="1.52217"
                           yFract="0.21017121"
                           z3="7.33418"
                           zFract="0.38114439"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.12632"
                           xFract="0.01744143"
                           y3="3.69983"
                           yFract="0.51084815"
                           z3="3.80712"
                           zFract="0.19784931"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.0129"
                           xFract="0.27792797"
                           y3="5.55264"
                           yFract="0.76667195"
                           z3="3.64401"
                           zFract="0.18937277"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.15146"
                           xFract="0.0209126"
                           y3="5.47015"
                           yFract="0.75528227"
                           z3="5.38716"
                           zFract="0.27996119"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.85261"
                           xFract="0.25579618"
                           y3="3.55004"
                           yFract="0.49016614"
                           z3="5.32353"
                           zFract="0.27665446"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.29409"
                           xFract="0.04060601"
                           y3="3.67786"
                           yFract="0.50781468"
                           z3="7.3250"
                           zFract="0.38066732"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.91962"
                           xFract="0.26504848"
                           y3="5.59528"
                           yFract="0.7725594"
                           z3="7.10802"
                           zFract="0.36939125"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.71066"
                           xFract="0.51234349"
                           y3="0.22585"
                           yFract="0.03118388"
                           z3="3.60988"
                           zFract="0.18759909"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.53641"
                           xFract="0.76443102"
                           y3="1.95752"
                           yFract="0.27028147"
                           z3="3.59833"
                           zFract="0.18699886"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.6125"
                           xFract="0.4987902"
                           y3="1.71786"
                           yFract="0.23719079"
                           z3="5.7641"
                           zFract="0.2995501"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.39469"
                           xFract="0.74486325"
                           y3="0.01292"
                           yFract="0.00178391"
                           z3="5.22647"
                           zFract="0.27161042"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.89191"
                           xFract="0.53736929"
                           y3="7.13727"
                           yFract="0.98546722"
                           z3="7.25168"
                           zFract="0.37685701"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.51095"
                           xFract="0.76091567"
                           y3="2.41898"
                           yFract="0.33399682"
                           z3="7.56542"
                           zFract="0.39316152"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.66644"
                           xFract="0.50623788"
                           y3="3.42296"
                           yFract="0.47261977"
                           z3="3.76952"
                           zFract="0.1958953"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.39223"
                           xFract="0.74452359"
                           y3="5.24859"
                           yFract="0.72469073"
                           z3="3.64535"
                           zFract="0.1894424"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.69543"
                           xFract="0.51024063"
                           y3="5.34167"
                           yFract="0.7375426"
                           z3="5.41857"
                           zFract="0.28159352"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.54228"
                           xFract="0.76524151"
                           y3="3.58241"
                           yFract="0.49463557"
                           z3="5.4566"
                           zFract="0.28356987"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.62273"
                           xFract="0.50020269"
                           y3="3.66537"
                           yFract="0.50609014"
                           z3="7.30965"
                           zFract="0.37986961"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.54371"
                           xFract="0.76543895"
                           y3="5.17517"
                           yFract="0.71455338"
                           z3="7.16756"
                           zFract="0.37248544"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;;;;;s2s3;s11;s11s12;s2s3s6s11s12s13;s6s13s14;s8s14s15;s8s15s16;s15s16s17;s10s17s18;s8s17s19;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s4s6s23s24;s7s23s24s25;s10s18s25;s7s25s26s27;s20;s7;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s18s23s26s27s34;s5s33s34s35;s8s16s18s20s29s35s36;s7s26s30s35s36s37;s18s20s27s30s37s38;s9s29s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.165">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.20205"
                           xFract="0.99441162"
                           y3="7.11866"
                           yFract="0.98289767"
                           z3="3.55594"
                           zFract="0.18479592"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.69778"
                           xFract="0.23441828"
                           y3="1.6118"
                           yFract="0.22254673"
                           z3="3.47434"
                           zFract="0.18055532"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.13318"
                           xFract="0.9849025"
                           y3="1.74076"
                           yFract="0.24035267"
                           z3="5.58897"
                           zFract="0.2904489"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.77694"
                           xFract="0.24534817"
                           y3="7.14405"
                           yFract="0.98640336"
                           z3="5.33895"
                           zFract="0.27745581"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.0329"
                           xFract="0.9710565"
                           y3="7.13041"
                           yFract="0.98452004"
                           z3="7.1655"
                           zFract="0.37237838"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.80418"
                           xFract="0.24910929"
                           y3="1.5279"
                           yFract="0.21096237"
                           z3="7.32887"
                           zFract="0.38086843"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.13099"
                           xFract="0.01808624"
                           y3="3.70178"
                           yFract="0.51111739"
                           z3="3.8228"
                           zFract="0.19866417"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.02058"
                           xFract="0.27898837"
                           y3="5.54883"
                           yFract="0.76614589"
                           z3="3.6387"
                           zFract="0.18909681"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.1529"
                           xFract="0.02111142"
                           y3="5.48485"
                           yFract="0.75731195"
                           z3="5.3646"
                           zFract="0.27878879"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.85842"
                           xFract="0.25659839"
                           y3="3.53852"
                           yFract="0.48857553"
                           z3="5.30683"
                           zFract="0.27578659"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.2995"
                           xFract="0.04135299"
                           y3="3.67976"
                           yFract="0.50807702"
                           z3="7.32428"
                           zFract="0.3806299"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.92089"
                           xFract="0.26522384"
                           y3="5.59283"
                           yFract="0.77222112"
                           z3="7.09804"
                           zFract="0.36887261"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6960"
                           xFract="0.51031933"
                           y3="0.23143"
                           yFract="0.03195433"
                           z3="3.59349"
                           zFract="0.18674733"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.52905"
                           xFract="0.7634148"
                           y3="1.96732"
                           yFract="0.27163458"
                           z3="3.59599"
                           zFract="0.18687725"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.60709"
                           xFract="0.49804322"
                           y3="1.7357"
                           yFract="0.23965402"
                           z3="5.76706"
                           zFract="0.29970393"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.39276"
                           xFract="0.74459677"
                           y3="0.01457"
                           yFract="0.00201173"
                           z3="5.2252"
                           zFract="0.27154442"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.88979"
                           xFract="0.53707658"
                           y3="7.12942"
                           yFract="0.98438334"
                           z3="7.25417"
                           zFract="0.37698641"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.50468"
                           xFract="0.76004995"
                           y3="2.42261"
                           yFract="0.33449803"
                           z3="7.56114"
                           zFract="0.3929391"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.67172"
                           xFract="0.50696691"
                           y3="3.41915"
                           yFract="0.47209371"
                           z3="3.78263"
                           zFract="0.1965766"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.39059"
                           xFract="0.74429715"
                           y3="5.24223"
                           yFract="0.72381258"
                           z3="3.62244"
                           zFract="0.18825181"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.69767"
                           xFract="0.51054991"
                           y3="5.34211"
                           yFract="0.73760335"
                           z3="5.40845"
                           zFract="0.2810676"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.53794"
                           xFract="0.76464227"
                           y3="3.58531"
                           yFract="0.49503598"
                           z3="5.45326"
                           zFract="0.28339629"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.61565"
                           xFract="0.49922513"
                           y3="3.66182"
                           yFract="0.50559998"
                           z3="7.30974"
                           zFract="0.37987428"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.54902"
                           xFract="0.76617212"
                           y3="5.17516"
                           yFract="0.714552"
                           z3="7.15193"
                           zFract="0.37167318"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
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                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;;;;;s2s3;s11;s11s12;s2s3s6s11s12s13;s6s13s14;s8s14s15;s8s15s16;s6s15s16s17;s10s17s18;s8s17s19;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s4s6s23s24;s7s23s24s25;s10s18s25;s7s25s26s27;s20;s7;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s18s23s26s27s34;s5s33s34s35;s8s16s18s20s29s35s36;s7s26s30s35s36s37;s18s20s27s30s37s38;s9s29s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.166">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.20057"
                           xFract="0.99420727"
                           y3="7.11709"
                           yFract="0.9826809"
                           z3="3.55244"
                           zFract="0.18461404"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.69122"
                           xFract="0.23351252"
                           y3="1.62374"
                           yFract="0.22419532"
                           z3="3.47641"
                           zFract="0.18066289"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.13534"
                           xFract="0.98520074"
                           y3="1.73637"
                           yFract="0.23974653"
                           z3="5.58621"
                           zFract="0.29030547"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.77322"
                           xFract="0.24483454"
                           y3="7.15553"
                           yFract="0.98798844"
                           z3="5.33836"
                           zFract="0.27742514"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.03074"
                           xFract="0.97075826"
                           y3="7.13401"
                           yFract="0.9850171"
                           z3="7.15544"
                           zFract="0.37185558"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.80014"
                           xFract="0.24855147"
                           y3="1.53384"
                           yFract="0.21178252"
                           z3="7.32328"
                           zFract="0.38057793"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.13513"
                           xFract="0.01865786"
                           y3="3.7030"
                           yFract="0.51128584"
                           z3="3.83643"
                           zFract="0.19937249"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.02781"
                           xFract="0.27998665"
                           y3="5.54382"
                           yFract="0.76545414"
                           z3="3.63258"
                           zFract="0.18877877"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.15308"
                           xFract="0.02113628"
                           y3="5.4990"
                           yFract="0.75926569"
                           z3="5.34256"
                           zFract="0.27764341"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.86471"
                           xFract="0.25746687"
                           y3="3.52665"
                           yFract="0.4869366"
                           z3="5.2918"
                           zFract="0.2750055"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.30551"
                           xFract="0.04218281"
                           y3="3.68169"
                           yFract="0.5083435"
                           z3="7.32296"
                           zFract="0.3805613"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.92206"
                           xFract="0.26538538"
                           y3="5.5899"
                           yFract="0.77181657"
                           z3="7.08878"
                           zFract="0.36839138"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.68091"
                           xFract="0.5082358"
                           y3="0.23603"
                           yFract="0.03258947"
                           z3="3.57724"
                           zFract="0.18590285"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.52205"
                           xFract="0.76244828"
                           y3="1.97608"
                           yFract="0.27284411"
                           z3="3.59381"
                           zFract="0.18676396"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.60218"
                           xFract="0.49736528"
                           y3="1.75406"
                           yFract="0.24218905"
                           z3="5.76902"
                           zFract="0.29980578"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.39119"
                           xFract="0.74438"
                           y3="0.01578"
                           yFract="0.0021788"
                           z3="5.22501"
                           zFract="0.27153455"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.88785"
                           xFract="0.53680871"
                           y3="7.12134"
                           yFract="0.98326771"
                           z3="7.25667"
                           zFract="0.37711633"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.4991"
                           xFract="0.7592795"
                           y3="2.42463"
                           yFract="0.33477694"
                           z3="7.55667"
                           zFract="0.3927068"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.6764"
                           xFract="0.50761309"
                           y3="3.41566"
                           yFract="0.47161183"
                           z3="3.79489"
                           zFract="0.19721373"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.38914"
                           xFract="0.74409695"
                           y3="5.23683"
                           yFract="0.72306699"
                           z3="3.59914"
                           zFract="0.18704095"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.7000"
                           xFract="0.51087162"
                           y3="5.34303"
                           yFract="0.73773038"
                           z3="5.39855"
                           zFract="0.28055311"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.53323"
                           xFract="0.76399195"
                           y3="3.58795"
                           yFract="0.4954005"
                           z3="5.44983"
                           zFract="0.28321804"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.60672"
                           xFract="0.49799214"
                           y3="3.65882"
                           yFract="0.50518576"
                           z3="7.30948"
                           zFract="0.37986077"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.55434"
                           xFract="0.76690668"
                           y3="5.17582"
                           yFract="0.71464313"
                           z3="7.13673"
                           zFract="0.37088326"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" 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 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;;;;;s2s3;s11;s11s12;s2s3s6s11s12s13;s6s13s14;s8s14s15;s8s15s16;s6s15s16s17;s10s18;s8s17s19;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s4s6s23s24;s7s23s24s25;s10s18s25;s7s25s26s27;s20;s7;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s18s23s26s27s34;s5s33s34s35;s8s16s18s20s29s35s36;s7s26s27s30s35s36s37;s18s20s27s30s37s38;s9s29s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.167">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.19891"
                           xFract="0.99397807"
                           y3="7.11617"
                           yFract="0.98255387"
                           z3="3.54899"
                           zFract="0.18443474"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.68488"
                           xFract="0.23263713"
                           y3="1.63745"
                           yFract="0.22608831"
                           z3="3.48016"
                           zFract="0.18085777"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.13829"
                           xFract="0.98560806"
                           y3="1.7322"
                           yFract="0.23917076"
                           z3="5.5832"
                           zFract="0.29014905"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.77041"
                           xFract="0.24444655"
                           y3="7.16925"
                           yFract="0.98988281"
                           z3="5.33837"
                           zFract="0.27742566"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.02868"
                           xFract="0.97047383"
                           y3="7.13791"
                           yFract="0.98555559"
                           z3="7.14549"
                           zFract="0.3713385"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.79571"
                           xFract="0.24793981"
                           y3="1.53998"
                           yFract="0.21263029"
                           z3="7.31742"
                           zFract="0.3802734"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.13862"
                           xFract="0.01913974"
                           y3="3.70346"
                           yFract="0.51134936"
                           z3="3.84786"
                           zFract="0.19996649"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.03452"
                           xFract="0.28091312"
                           y3="5.53764"
                           yFract="0.76460085"
                           z3="3.6257"
                           zFract="0.18842123"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.1520"
                           xFract="0.02098716"
                           y3="5.51256"
                           yFract="0.76113797"
                           z3="5.32115"
                           zFract="0.27653077"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.87147"
                           xFract="0.25840025"
                           y3="3.51451"
                           yFract="0.48526039"
                           z3="5.27861"
                           zFract="0.27432004"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.3121"
                           xFract="0.04309271"
                           y3="3.68365"
                           yFract="0.50861412"
                           z3="7.32099"
                           zFract="0.38045893"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.92308"
                           xFract="0.26552622"
                           y3="5.58652"
                           yFract="0.77134988"
                           z3="7.08015"
                           zFract="0.3679429"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.66549"
                           xFract="0.50610671"
                           y3="0.23963"
                           yFract="0.03308653"
                           z3="3.56129"
                           zFract="0.18507395"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.51549"
                           xFract="0.76154252"
                           y3="1.98364"
                           yFract="0.27388794"
                           z3="3.59182"
                           zFract="0.18666054"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.59786"
                           xFract="0.49676881"
                           y3="1.77273"
                           yFract="0.24476688"
                           z3="5.76997"
                           zFract="0.29985515"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.38984"
                           xFract="0.7441936"
                           y3="0.01658"
                           yFract="0.00228926"
                           z3="5.2258"
                           zFract="0.2715756"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.88607"
                           xFract="0.53656294"
                           y3="7.1131"
                           yFract="0.98212999"
                           z3="7.2591"
                           zFract="0.37724261"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.49427"
                           xFract="0.75861261"
                           y3="2.42505"
                           yFract="0.33483493"
                           z3="7.5520"
                           zFract="0.39246411"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.68046"
                           xFract="0.50817367"
                           y3="3.41252"
                           yFract="0.47117828"
                           z3="3.80613"
                           zFract="0.19779786"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.38789"
                           xFract="0.74392436"
                           y3="5.23246"
                           yFract="0.72246361"
                           z3="3.57557"
                           zFract="0.18581606"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.70241"
                           xFract="0.51120438"
                           y3="5.34446"
                           yFract="0.73792783"
                           z3="5.3889"
                           zFract="0.28005162"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.52821"
                           xFract="0.76329882"
                           y3="3.59032"
                           yFract="0.49572773"
                           z3="5.44631"
                           zFract="0.28303512"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.59592"
                           xFract="0.49650094"
                           y3="3.65648"
                           yFract="0.50486267"
                           z3="7.3089"
                           zFract="0.37983063"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.55965"
                           xFract="0.76763984"
                           y3="5.17718"
                           yFract="0.71483091"
                           z3="7.12197"
                           zFract="0.37011621"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" 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 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;;;;;s2s3;s11;s11s12;s2s3s6s11s12s13;s6s13s14;s8s14s15;s8s15s16;s6s15s16s17;s10s18;s8s17s19;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s4s6s23s24;s7s23s24s25;s10s18s25;s7s25s26s27;s20;s7s27;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s18s23s26s27s34;s5s33s34s35;s8s16s18s20s29s35s36;s7s26s27s30s35s36s37;s18s20s27s30s37s38;s9s29s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.168">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.19708"
                           xFract="0.99372539"
                           y3="7.11602"
                           yFract="0.98253316"
                           z3="3.54551"
                           zFract="0.1842539"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67873"
                           xFract="0.23178798"
                           y3="1.65287"
                           yFract="0.2282174"
                           z3="3.48551"
                           zFract="0.1811358"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.1420"
                           xFract="0.98612031"
                           y3="1.72834"
                           yFract="0.2386378"
                           z3="5.57989"
                           zFract="0.28997703"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.76857"
                           xFract="0.24419249"
                           y3="7.18516"
                           yFract="0.99207956"
                           z3="5.33891"
                           zFract="0.27745373"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.02674"
                           xFract="0.97020597"
                           y3="7.1421"
                           yFract="0.98613412"
                           z3="7.13565"
                           zFract="0.37082713"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.79088"
                           xFract="0.24727291"
                           y3="1.54634"
                           yFract="0.21350844"
                           z3="7.31134"
                           zFract="0.37995743"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.14135"
                           xFract="0.01951668"
                           y3="3.70313"
                           yFract="0.51130379"
                           z3="3.85694"
                           zFract="0.20043836"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.04067"
                           xFract="0.28176227"
                           y3="5.53036"
                           yFract="0.76359567"
                           z3="3.61816"
                           zFract="0.18802939"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.14967"
                           xFract="0.02066545"
                           y3="5.52551"
                           yFract="0.76292602"
                           z3="5.30047"
                           zFract="0.27545607"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.87862"
                           xFract="0.25938747"
                           y3="3.50218"
                           yFract="0.48355794"
                           z3="5.26745"
                           zFract="0.27374008"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.31925"
                           xFract="0.04407994"
                           y3="3.68561"
                           yFract="0.50888475"
                           z3="7.31831"
                           zFract="0.38031965"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.92393"
                           xFract="0.26564358"
                           y3="5.58268"
                           yFract="0.77081968"
                           z3="7.07207"
                           zFract="0.36752299"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64985"
                           xFract="0.50394724"
                           y3="0.24218"
                           yFract="0.03343862"
                           z3="3.54583"
                           zFract="0.18427053"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.50947"
                           xFract="0.76071132"
                           y3="1.9899"
                           yFract="0.27475228"
                           z3="3.5900"
                           zFract="0.18656596"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.59423"
                           xFract="0.4962676"
                           y3="1.79151"
                           yFract="0.2473599"
                           z3="5.76995"
                           zFract="0.29985411"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.38857"
                           xFract="0.74401825"
                           y3="0.0170"
                           yFract="0.00234725"
                           z3="5.22744"
                           zFract="0.27166083"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.88444"
                           xFract="0.53633788"
                           y3="7.10476"
                           yFract="0.98097845"
                           z3="7.26138"
                           zFract="0.3773611"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.4902"
                           xFract="0.75805065"
                           y3="2.42389"
                           yFract="0.33467476"
                           z3="7.5471"
                           zFract="0.39220946"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.68389"
                           xFract="0.50864726"
                           y3="3.40976"
                           yFract="0.4707972"
                           z3="3.8162"
                           zFract="0.19832118"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.38684"
                           xFract="0.74377938"
                           y3="5.2292"
                           yFract="0.72201349"
                           z3="3.55187"
                           zFract="0.18458441"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.7049"
                           xFract="0.51154818"
                           y3="5.34646"
                           yFract="0.73820397"
                           z3="5.3795"
                           zFract="0.27956312"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.52295"
                           xFract="0.76257255"
                           y3="3.59239"
                           yFract="0.49601354"
                           z3="5.44269"
                           zFract="0.28284699"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.58328"
                           xFract="0.4947557"
                           y3="3.65488"
                           yFract="0.50464175"
                           z3="7.30801"
                           zFract="0.37978438"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.56493"
                           xFract="0.76836887"
                           y3="5.17923"
                           yFract="0.71511396"
                           z3="7.10768"
                           zFract="0.36937358"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" 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 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;;;;;s2s3;s11;s11s12;s2s3s6s11s12s13;s6s13s14;s8s14s15;s8s15s16;s6s15s16s17;s10s18;s8s17s19;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s4s6s23s24;s7s23s24s25;s10s18;s7s25s26s27;s20;s7s27;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s18s23s26s27s34;s5s33s34s35;s8s16s18s20s29s35s36;s7s26s27s30s35s36s37;s18s20s27s30s37;s9s29s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.169">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.19508"
                           xFract="0.99344925"
                           y3="7.11675"
                           yFract="0.98263395"
                           z3="3.54193"
                           zFract="0.18406785"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67277"
                           xFract="0.23096506"
                           y3="1.66992"
                           yFract="0.23057155"
                           z3="3.4924"
                           zFract="0.18149386"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.14641"
                           xFract="0.98672921"
                           y3="1.72488"
                           yFract="0.23816007"
                           z3="5.57624"
                           zFract="0.28978735"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.76775"
                           xFract="0.24407927"
                           y3="7.20315"
                           yFract="0.9945635"
                           z3="5.33995"
                           zFract="0.27750777"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.02492"
                           xFract="0.96995467"
                           y3="7.14655"
                           yFract="0.98674854"
                           z3="7.12597"
                           zFract="0.37032408"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.78565"
                           xFract="0.24655079"
                           y3="1.55291"
                           yFract="0.21441558"
                           z3="7.30507"
                           zFract="0.37963159"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.14319"
                           xFract="0.01977073"
                           y3="3.70198"
                           yFract="0.51114501"
                           z3="3.86356"
                           zFract="0.20078239"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.04619"
                           xFract="0.28252443"
                           y3="5.52204"
                           yFract="0.7624469"
                           z3="3.61003"
                           zFract="0.18760689"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.14614"
                           xFract="0.02017805"
                           y3="5.53779"
                           yFract="0.76462156"
                           z3="5.28062"
                           zFract="0.2744245"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.88609"
                           xFract="0.26041888"
                           y3="3.48976"
                           yFract="0.48184307"
                           z3="5.25846"
                           zFract="0.27327288"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.32692"
                           xFract="0.04513896"
                           y3="3.68758"
                           yFract="0.50915675"
                           z3="7.31488"
                           zFract="0.3801414"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.92456"
                           xFract="0.26573057"
                           y3="5.57841"
                           yFract="0.7702301"
                           z3="7.06446"
                           zFract="0.36712751"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63406"
                           xFract="0.50176706"
                           y3="0.24363"
                           yFract="0.03363883"
                           z3="3.5310"
                           zFract="0.18349984"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.50405"
                           xFract="0.75996296"
                           y3="1.99472"
                           yFract="0.2754178"
                           z3="3.58838"
                           zFract="0.18648177"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.59137"
                           xFract="0.49587271"
                           y3="1.81018"
                           yFract="0.24993773"
                           z3="5.76898"
                           zFract="0.29980371"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.38728"
                           xFract="0.74384013"
                           y3="0.01706"
                           yFract="0.00235553"
                           z3="5.22984"
                           zFract="0.27178555"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.88296"
                           xFract="0.53613354"
                           y3="7.09638"
                           yFract="0.9798214"
                           z3="7.26344"
                           zFract="0.37746815"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.48691"
                           xFract="0.75759638"
                           y3="2.42118"
                           yFract="0.33430058"
                           z3="7.54193"
                           zFract="0.39194079"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.68668"
                           xFract="0.50903249"
                           y3="3.40743"
                           yFract="0.47047549"
                           z3="3.82493"
                           zFract="0.19877486"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.38599"
                           xFract="0.74366202"
                           y3="5.22714"
                           yFract="0.72172905"
                           z3="3.5282"
                           zFract="0.18335433"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.70748"
                           xFract="0.51190441"
                           y3="5.34906"
                           yFract="0.73856297"
                           z3="5.37035"
                           zFract="0.27908761"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.5175"
                           xFract="0.76182005"
                           y3="3.59412"
                           yFract="0.49625241"
                           z3="5.43894"
                           zFract="0.28265211"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.56882"
                           xFract="0.49275915"
                           y3="3.65409"
                           yFract="0.50453267"
                           z3="7.30685"
                           zFract="0.37972409"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.57018"
                           xFract="0.76909376"
                           y3="5.18201"
                           yFract="0.7154978"
                           z3="7.09387"
                           zFract="0.3686559"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" 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 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;;;;;s2s3;s11;s11s12;s2s3s6s11s12s13;s6s13s14;s8s14s15;s8s15s16;s6s15s16s17;s10s18;s8s17s19;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s4s6s23s24;s7s23s24s25;s10s18;s7s25s26s27;s20;s7s27;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s16s18s23s26s27s34;s5s33s34s35;s8s16s18s20s29s35s36;s7s26s27s30s35s36s37;s18s20s27s30s37;s9s29s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.170">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.19295"
                           xFract="0.99315515"
                           y3="7.11848"
                           yFract="0.98287282"
                           z3="3.53818"
                           zFract="0.18387297"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.66701"
                           xFract="0.23016976"
                           y3="1.68851"
                           yFract="0.23313834"
                           z3="3.50073"
                           zFract="0.18192676"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.15145"
                           xFract="0.9874251"
                           y3="1.7219"
                           yFract="0.23774861"
                           z3="5.57217"
                           zFract="0.28957584"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.76798"
                           xFract="0.24411103"
                           y3="7.22309"
                           yFract="0.99731668"
                           z3="5.34141"
                           zFract="0.27758365"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.02326"
                           xFract="0.96972547"
                           y3="7.15124"
                           yFract="0.98739611"
                           z3="7.11648"
                           zFract="0.3698309"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.78003"
                           xFract="0.24577482"
                           y3="1.55971"
                           yFract="0.21535448"
                           z3="7.29863"
                           zFract="0.37929692"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.14407"
                           xFract="0.01989224"
                           y3="3.70003"
                           yFract="0.51087577"
                           z3="3.86764"
                           zFract="0.20099442"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.05099"
                           xFract="0.28318719"
                           y3="5.51273"
                           yFract="0.76116144"
                           z3="3.60143"
                           zFract="0.18715996"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.14143"
                           xFract="0.01952772"
                           y3="5.54941"
                           yFract="0.76622597"
                           z3="5.26169"
                           zFract="0.27344074"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.89375"
                           xFract="0.26147652"
                           y3="3.47736"
                           yFract="0.48013096"
                           z3="5.25178"
                           zFract="0.27292573"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.33509"
                           xFract="0.04626702"
                           y3="3.68955"
                           yFract="0.50942876"
                           z3="7.31065"
                           zFract="0.37992157"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.92493"
                           xFract="0.26578165"
                           y3="5.57376"
                           yFract="0.76958806"
                           z3="7.05723"
                           zFract="0.36675178"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61822"
                           xFract="0.49957998"
                           y3="0.24394"
                           yFract="0.03368163"
                           z3="3.51698"
                           zFract="0.18277124"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.4993"
                           xFract="0.75930711"
                           y3="1.99799"
                           yFract="0.2758693"
                           z3="3.58696"
                           zFract="0.18640798"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.58938"
                           xFract="0.49559794"
                           y3="1.82851"
                           yFract="0.25246861"
                           z3="5.76709"
                           zFract="0.29970549"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.38585"
                           xFract="0.74364269"
                           y3="0.0168"
                           yFract="0.00231963"
                           z3="5.23291"
                           zFract="0.27194509"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.88158"
                           xFract="0.53594299"
                           y3="7.0880"
                           yFract="0.97866434"
                           z3="7.2652"
                           zFract="0.37755962"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.48437"
                           xFract="0.75724568"
                           y3="2.41696"
                           yFract="0.33371791"
                           z3="7.53644"
                           zFract="0.39165548"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.68885"
                           xFract="0.50933211"
                           y3="3.40559"
                           yFract="0.47022143"
                           z3="3.83214"
                           zFract="0.19914955"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.38535"
                           xFract="0.74357365"
                           y3="5.22632"
                           yFract="0.72161583"
                           z3="3.50474"
                           zFract="0.18213515"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.71013"
                           xFract="0.51227031"
                           y3="5.35231"
                           yFract="0.7390117"
                           z3="5.36146"
                           zFract="0.27862561"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.51194"
                           xFract="0.76105236"
                           y3="3.5955"
                           yFract="0.49644295"
                           z3="5.43505"
                           zFract="0.28244995"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.5526"
                           xFract="0.4905196"
                           y3="3.65415"
                           yFract="0.50454096"
                           z3="7.30547"
                           zFract="0.37965238"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.57539"
                           xFract="0.76981312"
                           y3="5.18551"
                           yFract="0.71598106"
                           z3="7.08057"
                           zFract="0.36796472"/>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
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                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
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                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a20" order="S"/>
                     <bond atomRefs2="a8 a17" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a14" order="S"/>
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                     <bond atomRefs2="a23 a25" order="S"/>
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                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
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                     <bond atomRefs2="a27 a30" order="S"/>
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                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
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                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" 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 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;;;;;s2s3;s11;s11s12;s2s3s6s11s12s13;s6s14;s8s14s15;s8s15s16;s6s15s16;s10s18;s8s17s19;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s4s6s23s24;s7s23s24s25;s10s18;s7s25s26s27;s20;s7s27;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s16s18s23s26s27s34;s5s33s34s35;s16s18s20s29s35s36;s7s26s27s30s35s36s37;s18s20s27s30s37;s9s29s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.171">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.19071"
                           xFract="0.99284586"
                           y3="7.12134"
                           yFract="0.98326771"
                           z3="3.5342"
                           zFract="0.18366613"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.66144"
                           xFract="0.22940069"
                           y3="1.70851"
                           yFract="0.23589981"
                           z3="3.51037"
                           zFract="0.18242773"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.15708"
                           xFract="0.98820246"
                           y3="1.7195"
                           yFract="0.23741723"
                           z3="5.56765"
                           zFract="0.28934094"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.7693"
                           xFract="0.24429329"
                           y3="0.00232"
                           yFract="0.00032033"
                           z3="5.34326"
                           zFract="0.27767979"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.02178"
                           xFract="0.96952112"
                           y3="7.15614"
                           yFract="0.98807267"
                           z3="7.10721"
                           zFract="0.36934916"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.77404"
                           xFract="0.24494776"
                           y3="1.56676"
                           yFract="0.2163279"
                           z3="7.29206"
                           zFract="0.37895548"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.14391"
                           xFract="0.01987014"
                           y3="3.69727"
                           yFract="0.51049468"
                           z3="3.86912"
                           zFract="0.20107134"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.0550"
                           xFract="0.28374086"
                           y3="5.50248"
                           yFract="0.75974619"
                           z3="3.59246"
                           zFract="0.1866938"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.13563"
                           xFract="0.0187269"
                           y3="5.56033"
                           yFract="0.76773373"
                           z3="5.24377"
                           zFract="0.27250947"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.90145"
                           xFract="0.26253969"
                           y3="3.46511"
                           yFract="0.47843956"
                           z3="5.24753"
                           zFract="0.27270487"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.3437"
                           xFract="0.04745583"
                           y3="3.69149"
                           yFract="0.50969662"
                           z3="7.30559"
                           zFract="0.37965861"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.9250"
                           xFract="0.26579132"
                           y3="5.56877"
                           yFract="0.76889907"
                           z3="7.05028"
                           zFract="0.3663906"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6024"
                           xFract="0.49739566"
                           y3="0.24307"
                           yFract="0.0335615"
                           z3="3.50391"
                           zFract="0.18209202"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.49528"
                           xFract="0.75875206"
                           y3="1.99957"
                           yFract="0.27608745"
                           z3="3.58574"
                           zFract="0.18634458"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.5884"
                           xFract="0.49546263"
                           y3="1.84628"
                           yFract="0.25492218"
                           z3="5.76431"
                           zFract="0.29956101"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.38418"
                           xFract="0.7434121"
                           y3="0.01626"
                           yFract="0.00224507"
                           z3="5.23657"
                           zFract="0.2721353"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.88031"
                           xFract="0.53576764"
                           y3="7.07968"
                           yFract="0.97751557"
                           z3="7.26663"
                           zFract="0.37763393"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.48255"
                           xFract="0.75699438"
                           y3="2.41128"
                           yFract="0.33293366"
                           z3="7.53058"
                           zFract="0.39135095"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.69042"
                           xFract="0.50954888"
                           y3="3.40431"
                           yFract="0.4700447"
                           z3="3.83763"
                           zFract="0.19943486"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.38493"
                           xFract="0.74351566"
                           y3="5.22685"
                           yFract="0.72168901"
                           z3="3.48164"
                           zFract="0.18093468"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.71285"
                           xFract="0.51264587"
                           y3="5.35626"
                           yFract="0.73955709"
                           z3="5.35282"
                           zFract="0.27817661"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.50631"
                           xFract="0.76027501"
                           y3="3.59651"
                           yFract="0.49658241"
                           z3="5.43103"
                           zFract="0.28224104"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.53468"
                           xFract="0.48804533"
                           y3="3.65512"
                           yFract="0.50467489"
                           z3="7.30391"
                           zFract="0.37957131"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.58054"
                           xFract="0.7705242"
                           y3="5.18975"
                           yFract="0.71656649"
                           z3="7.06779"
                           zFract="0.36730057"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" 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 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;;s6;;s8;s2s3;s11;s11s12;s2s3s6s11s12s13;s6s14;s14s15;s15s16;s6s15s16;s10s18;s17s19;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s4s6s8s23s24;s7s23s24s25;s8s10s18;s7s25s26s27;s20;s7s27;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s16s18s23s26s27s34;s5s33s34s35;s16s18s20s29s35s36;s7s26s27s30s35s36s37;s18s20s27s30s37;s9s29s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.172">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.18838"
                           xFract="0.99252415"
                           y3="7.12545"
                           yFract="0.98383519"
                           z3="3.52992"
                           zFract="0.18344371"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.6561"
                           xFract="0.22866338"
                           y3="1.7298"
                           yFract="0.23883939"
                           z3="3.5212"
                           zFract="0.18299055"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.16321"
                           xFract="0.98904885"
                           y3="1.71776"
                           yFract="0.23717698"
                           z3="5.56261"
                           zFract="0.28907902"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.77171"
                           xFract="0.24462604"
                           y3="0.02568"
                           yFract="0.00354573"
                           z3="5.34543"
                           zFract="0.27779256"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.02049"
                           xFract="0.96934301"
                           y3="7.16122"
                           yFract="0.98877408"
                           z3="7.0982"
                           zFract="0.36888092"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.76768"
                           xFract="0.24406961"
                           y3="1.57409"
                           yFract="0.21733998"
                           z3="7.28541"
                           zFract="0.3786099"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.14267"
                           xFract="0.01969893"
                           y3="3.69374"
                           yFract="0.51000728"
                           z3="3.86798"
                           zFract="0.20101209"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.05813"
                           xFract="0.28417303"
                           y3="5.49134"
                           yFract="0.75820805"
                           z3="3.58322"
                           zFract="0.18621362"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.12879"
                           xFract="0.01778247"
                           y3="5.57055"
                           yFract="0.76914485"
                           z3="5.22691"
                           zFract="0.27163328"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.90898"
                           xFract="0.26357938"
                           y3="3.45319"
                           yFract="0.47679373"
                           z3="5.24582"
                           zFract="0.272616"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.3527"
                           xFract="0.04869849"
                           y3="3.6934"
                           yFract="0.50996034"
                           z3="7.29966"
                           zFract="0.37935044"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.92472"
                           xFract="0.26575266"
                           y3="5.56352"
                           yFract="0.76817419"
                           z3="7.0435"
                           zFract="0.36603826"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.58668"
                           xFract="0.49522515"
                           y3="0.24097"
                           yFract="0.03327155"
                           z3="3.49193"
                           zFract="0.18146944"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.49203"
                           xFract="0.75830332"
                           y3="1.99937"
                           yFract="0.27605984"
                           z3="3.58471"
                           zFract="0.18629105"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.58854"
                           xFract="0.49548196"
                           y3="1.86324"
                           yFract="0.2572639"
                           z3="5.76068"
                           zFract="0.29937237"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.38219"
                           xFract="0.74313734"
                           y3="0.01547"
                           yFract="0.002136"
                           z3="5.24073"
                           zFract="0.27235149"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.87912"
                           xFract="0.53560333"
                           y3="7.07145"
                           yFract="0.97637923"
                           z3="7.26765"
                           zFract="0.37768694"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.48142"
                           xFract="0.75683836"
                           y3="2.40416"
                           yFract="0.33195057"
                           z3="7.52428"
                           zFract="0.39102355"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.69141"
                           xFract="0.50968557"
                           y3="3.40364"
                           yFract="0.46995219"
                           z3="3.84123"
                           zFract="0.19962194"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.38474"
                           xFract="0.74348942"
                           y3="5.22879"
                           yFract="0.72195688"
                           z3="3.4591"
                           zFract="0.17976332"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.71563"
                           xFract="0.51302971"
                           y3="5.36093"
                           yFract="0.7402019"
                           z3="5.34443"
                           zFract="0.27774059"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.50069"
                           xFract="0.75949904"
                           y3="3.59714"
                           yFract="0.49666939"
                           z3="5.42685"
                           zFract="0.28202381"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.51515"
                           xFract="0.48534875"
                           y3="3.65701"
                           yFract="0.50493585"
                           z3="7.30224"
                           zFract="0.37948452"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.58562"
                           xFract="0.77122561"
                           y3="5.19472"
                           yFract="0.71725271"
                           z3="7.05555"
                           zFract="0.36666448"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" 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 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;;s6;;s8;s2s3;s11;s11s12;s2s3s6s11s12s13;s6s14;s14s15;s15s16;s6s15s16;s10s18;s17s19;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s4s6s8s23s24;s7s23s24s25;s8s10s18;s7s25s26s27;s20;s7s27;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s16s18s23s26s27s34;s5s33s34s35;s16s18s20s29s35s36;s7s26s27s30s35s36s37;s18s20s27s30s37;s9s29s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.173">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.1860"
                           xFract="0.99219554"
                           y3="7.13094"
                           yFract="0.98459322"
                           z3="3.5253"
                           zFract="0.18320362"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.65102"
                           xFract="0.22796196"
                           y3="1.75221"
                           yFract="0.24193361"
                           z3="3.53307"
                           zFract="0.18360741"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.16976"
                           xFract="0.98995323"
                           y3="1.71679"
                           yFract="0.23704305"
                           z3="5.55699"
                           zFract="0.28878696"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.77523"
                           xFract="0.24511206"
                           y3="0.05046"
                           yFract="0.00696718"
                           z3="5.34789"
                           zFract="0.2779204"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.01943"
                           xFract="0.96919665"
                           y3="7.16648"
                           yFract="0.98950035"
                           z3="7.0895"
                           zFract="0.3684288"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.76098"
                           xFract="0.24314452"
                           y3="1.58171"
                           yFract="0.2183921"
                           z3="7.27872"
                           zFract="0.37826223"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.1403"
                           xFract="0.0193717"
                           y3="3.68948"
                           yFract="0.50941909"
                           z3="3.86422"
                           zFract="0.20081669"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.06028"
                           xFract="0.28446989"
                           y3="5.47936"
                           yFract="0.75655393"
                           z3="3.57386"
                           zFract="0.18572719"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.12102"
                           xFract="0.01670964"
                           y3="5.58005"
                           yFract="0.77045654"
                           z3="5.21119"
                           zFract="0.27081634"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.91613"
                           xFract="0.26456661"
                           y3="3.44179"
                           yFract="0.47521969"
                           z3="5.24675"
                           zFract="0.27266433"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.36203"
                           xFract="0.04998672"
                           y3="3.69526"
                           yFract="0.51021716"
                           z3="7.29284"
                           zFract="0.37899602"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.92406"
                           xFract="0.26566153"
                           y3="5.55809"
                           yFract="0.76742445"
                           z3="7.0368"
                           zFract="0.36569007"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.57113"
                           xFract="0.4930781"
                           y3="0.23761"
                           yFract="0.03280762"
                           z3="3.48119"
                           zFract="0.1809113"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.48958"
                           xFract="0.75796504"
                           y3="1.99729"
                           yFract="0.27577265"
                           z3="3.58389"
                           zFract="0.18624844"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.58995"
                           xFract="0.49567665"
                           y3="1.87918"
                           yFract="0.25946479"
                           z3="5.75626"
                           zFract="0.29914267"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.37982"
                           xFract="0.7428101"
                           y3="0.01449"
                           yFract="0.00200068"
                           z3="5.24534"
                           zFract="0.27259106"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.87799"
                           xFract="0.53544731"
                           y3="7.06337"
                           yFract="0.9752636"
                           z3="7.26823"
                           zFract="0.37771708"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.48092"
                           xFract="0.75676933"
                           y3="2.39566"
                           yFract="0.33077695"
                           z3="7.51749"
                           zFract="0.39067068"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.69185"
                           xFract="0.50974633"
                           y3="3.40366"
                           yFract="0.46995495"
                           z3="3.84273"
                           zFract="0.19969989"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.38479"
                           xFract="0.74349633"
                           y3="5.23224"
                           yFract="0.72243323"
                           z3="3.43734"
                           zFract="0.17863249"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.71845"
                           xFract="0.51341908"
                           y3="5.36637"
                           yFract="0.74095302"
                           z3="5.33627"
                           zFract="0.27731653"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.49515"
                           xFract="0.75873411"
                           y3="3.59739"
                           yFract="0.49670391"
                           z3="5.42254"
                           zFract="0.28179983"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.49412"
                           xFract="0.48244507"
                           y3="3.65983"
                           yFract="0.50532522"
                           z3="7.30049"
                           zFract="0.37939358"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.59063"
                           xFract="0.77191736"
                           y3="5.20041"
                           yFract="0.71803835"
                           z3="7.04384"
                           zFract="0.36605593"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" 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 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;;s6;;s8;s2s3;s11;s11s12;s2s3s6s11s12s13;s6s14;s14s15;s15s16;s6s15s16;s10s18;s17s19;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s4s6s8s23s24;s7s23s24s25;s8s10s18;s7s25s26s27;s20;s7s27;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s16s18s23s26s27s34;s5s33s34s35;s16s18s20s29s35s36;s7s26s27s30s35s36s37;s18s20s27s30s37;s9s29s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.174">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.18361"
                           xFract="0.99186554"
                           y3="7.13792"
                           yFract="0.98555697"
                           z3="3.52029"
                           zFract="0.18294326"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.64623"
                           xFract="0.22730059"
                           y3="1.77556"
                           yFract="0.24515763"
                           z3="3.54577"
                           zFract="0.18426741"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.17662"
                           xFract="0.99090041"
                           y3="1.71667"
                           yFract="0.23702648"
                           z3="5.55076"
                           zFract="0.2884632"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.77987"
                           xFract="0.24575272"
                           y3="0.07642"
                           yFract="0.01055157"
                           z3="5.35058"
                           zFract="0.2780602"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.01863"
                           xFract="0.96908619"
                           y3="7.17189"
                           yFract="0.99024732"
                           z3="7.08116"
                           zFract="0.36799538"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.75398"
                           xFract="0.242178"
                           y3="1.58966"
                           yFract="0.21948978"
                           z3="7.27203"
                           zFract="0.37791456"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.13679"
                           xFract="0.01888706"
                           y3="3.68456"
                           yFract="0.50873977"
                           z3="3.85786"
                           zFract="0.20048617"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.06133"
                           xFract="0.28461487"
                           y3="5.46656"
                           yFract="0.75478659"
                           z3="3.56449"
                           zFract="0.18524025"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.11241"
                           xFract="0.01552083"
                           y3="5.5888"
                           yFract="0.77166468"
                           z3="5.19665"
                           zFract="0.27006073"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.92267"
                           xFract="0.26546961"
                           y3="3.43114"
                           yFract="0.47374921"
                           z3="5.25038"
                           zFract="0.27285298"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.37162"
                           xFract="0.05131084"
                           y3="3.69705"
                           yFract="0.51046431"
                           z3="7.2851"
                           zFract="0.37859379"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.92294"
                           xFract="0.26550689"
                           y3="5.55258"
                           yFract="0.76666367"
                           z3="7.03006"
                           zFract="0.36533981"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.5558"
                           xFract="0.49096144"
                           y3="0.23295"
                           yFract="0.0321642"
                           z3="3.47181"
                           zFract="0.18042384"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.48793"
                           xFract="0.75773722"
                           y3="1.99322"
                           yFract="0.27521069"
                           z3="3.58327"
                           zFract="0.18621622"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.59279"
                           xFract="0.49606877"
                           y3="1.89384"
                           yFract="0.26148895"
                           z3="5.75111"
                           zFract="0.29887503"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.3770"
                           xFract="0.74242074"
                           y3="0.01335"
                           yFract="0.00184328"
                           z3="5.25032"
                           zFract="0.27284986"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.87691"
                           xFract="0.53529819"
                           y3="7.05546"
                           yFract="0.97417144"
                           z3="7.26834"
                           zFract="0.3777228"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.48099"
                           xFract="0.75677899"
                           y3="2.38582"
                           yFract="0.32941831"
                           z3="7.51015"
                           zFract="0.39028924"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.69177"
                           xFract="0.50973528"
                           y3="3.40443"
                           yFract="0.47006127"
                           z3="3.84195"
                           zFract="0.19965936"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.38508"
                           xFract="0.74353637"
                           y3="5.23728"
                           yFract="0.72312912"
                           z3="3.41658"
                           zFract="0.17755363"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.72127"
                           xFract="0.51380845"
                           y3="5.37258"
                           yFract="0.74181045"
                           z3="5.32833"
                           zFract="0.2769039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.48973"
                           xFract="0.75798575"
                           y3="3.59726"
                           yFract="0.49668596"
                           z3="5.41808"
                           zFract="0.28156805"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.47171"
                           xFract="0.47935085"
                           y3="3.66357"
                           yFract="0.50584161"
                           z3="7.29874"
                           zFract="0.37930263"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.59556"
                           xFract="0.77259806"
                           y3="5.2068"
                           yFract="0.71892064"
                           z3="7.0327"
                           zFract="0.365477"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" 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 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;;s6;;s8;s2s3;s11;s11s12;s2s3s6s11s12s13;s6s14;s14s15;s15s16;s6s15s16;s10s18;s17s19;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s4s6s8s23s24;s7s23s24s25;s8s10s18;s7s25s26s27;s20;s7s27;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s16s18s23s26s27s34;s5s33s34s35;s16s18s20s29s35s36;s7s26s27s30s35s36s37;s18s20s27s30s37;s9s29s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.175">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.18127"
                           xFract="0.99154245"
                           y3="7.1465"
                           yFract="0.98674164"
                           z3="3.51488"
                           zFract="0.18266211"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.64179"
                           xFract="0.22668755"
                           y3="1.79962"
                           yFract="0.24847967"
                           z3="3.55912"
                           zFract="0.18496118"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.18368"
                           xFract="0.99187521"
                           y3="1.71749"
                           yFract="0.2371397"
                           z3="5.54386"
                           zFract="0.28810462"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.78563"
                           xFract="0.24654803"
                           y3="0.10332"
                           yFract="0.01426574"
                           z3="5.35345"
                           zFract="0.27820935"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.0181"
                           xFract="0.96901301"
                           y3="7.17747"
                           yFract="0.99101777"
                           z3="7.0732"
                           zFract="0.36758172"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.74673"
                           xFract="0.24117697"
                           y3="1.59795"
                           yFract="0.22063441"
                           z3="7.26543"
                           zFract="0.37757157"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.13213"
                           xFract="0.01824364"
                           y3="3.67906"
                           yFract="0.50798037"
                           z3="3.84896"
                           zFract="0.20002366"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.0612"
                           xFract="0.28459692"
                           y3="5.45298"
                           yFract="0.75291155"
                           z3="3.55525"
                           zFract="0.18476007"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.10303"
                           xFract="0.0142257"
                           y3="5.59676"
                           yFract="0.77276375"
                           z3="5.18333"
                           zFract="0.26936851"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.92836"
                           xFract="0.26625524"
                           y3="3.42149"
                           yFract="0.4724168"
                           z3="5.25677"
                           zFract="0.27318506"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.38136"
                           xFract="0.05265568"
                           y3="3.69876"
                           yFract="0.51070041"
                           z3="7.27641"
                           zFract="0.37814218"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.92134"
                           xFract="0.26528597"
                           y3="5.54714"
                           yFract="0.76591255"
                           z3="7.02318"
                           zFract="0.36498227"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.54078"
                           xFract="0.48888758"
                           y3="0.22698"
                           yFract="0.0313399"
                           z3="3.46394"
                           zFract="0.18001485"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.48709"
                           xFract="0.75762124"
                           y3="1.98712"
                           yFract="0.27436844"
                           z3="3.58286"
                           zFract="0.18619491"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.59719"
                           xFract="0.4966763"
                           y3="1.90701"
                           yFract="0.26330738"
                           z3="5.74529"
                           zFract="0.29857258"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.37368"
                           xFract="0.74196233"
                           y3="0.01212"
                           yFract="0.00167345"
                           z3="5.25562"
                           zFract="0.27312529"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.87584"
                           xFract="0.53515045"
                           y3="7.04778"
                           yFract="0.97311103"
                           z3="7.26792"
                           zFract="0.37770097"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.48157"
                           xFract="0.75685907"
                           y3="2.37469"
                           yFract="0.32788155"
                           z3="7.50217"
                           zFract="0.38987453"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.69119"
                           xFract="0.5096552"
                           y3="3.40604"
                           yFract="0.47028356"
                           z3="3.83873"
                           zFract="0.19949202"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.38561"
                           xFract="0.74360955"
                           y3="5.24397"
                           yFract="0.72405283"
                           z3="3.39705"
                           zFract="0.17653869"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.72407"
                           xFract="0.51419505"
                           y3="5.37959"
                           yFract="0.74277835"
                           z3="5.3206"
                           zFract="0.27650219"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.48451"
                           xFract="0.75726501"
                           y3="3.59676"
                           yFract="0.49661693"
                           z3="5.41348"
                           zFract="0.281329"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.44803"
                           xFract="0.47608127"
                           y3="3.66821"
                           yFract="0.50648227"
                           z3="7.29704"
                           zFract="0.37921429"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.6004"
                           xFract="0.77326634"
                           y3="5.21386"
                           yFract="0.71989544"
                           z3="7.02211"
                           zFract="0.36492666"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" 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 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;;s6;;s8;s2s3;s11;s11s12;s2s3s6s11s12s13;s6s14;s14s15;s15s16;s6s15s16;s10s18;s17s19;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s4s6s8s23s24;s7s23s24s25;s8s10s18;s7s25s26s27;s20;s7s27;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s16s18s23s26s27s34;s5s33s34s35;s16s18s20s29s35s36;s7s26s27s30s35s36s37;s10s18s20s27s30s37;s9s29s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.176">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.17901"
                           xFract="0.99123041"
                           y3="7.15675"
                           yFract="0.98815689"
                           z3="3.50905"
                           zFract="0.18235913"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.6378"
                           xFract="0.22613663"
                           y3="1.82414"
                           yFract="0.25186523"
                           z3="3.57285"
                           zFract="0.18567471"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.19079"
                           xFract="0.99285691"
                           y3="1.71935"
                           yFract="0.23739652"
                           z3="5.53627"
                           zFract="0.28771018"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.79252"
                           xFract="0.24749935"
                           y3="0.13086"
                           yFract="0.01806829"
                           z3="5.35646"
                           zFract="0.27836577"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.01791"
                           xFract="0.96898678"
                           y3="7.1832"
                           yFract="0.99180893"
                           z3="7.06569"
                           zFract="0.36719143"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.73926"
                           xFract="0.24014556"
                           y3="1.60662"
                           yFract="0.22183151"
                           z3="7.25898"
                           zFract="0.37723638"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.12631"
                           xFract="0.01744005"
                           y3="3.6731"
                           yFract="0.50715745"
                           z3="3.83757"
                           zFract="0.19943174"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.05976"
                           xFract="0.28439809"
                           y3="5.43867"
                           yFract="0.75093572"
                           z3="3.54626"
                           zFract="0.18429287"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.09301"
                           xFract="0.01284221"
                           y3="5.60391"
                           yFract="0.77375097"
                           z3="5.17126"
                           zFract="0.26874125"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.93296"
                           xFract="0.26689038"
                           y3="3.41312"
                           yFract="0.47126112"
                           z3="5.26594"
                           zFract="0.2736616"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.39116"
                           xFract="0.0540088"
                           y3="3.70037"
                           yFract="0.51092271"
                           z3="7.26677"
                           zFract="0.37764121"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.91917"
                           xFract="0.26498635"
                           y3="5.54191"
                           yFract="0.76519042"
                           z3="7.01607"
                           zFract="0.36461277"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.52611"
                           xFract="0.48686204"
                           y3="0.2197"
                           yFract="0.03033473"
                           z3="3.4577"
                           zFract="0.17969056"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.48701"
                           xFract="0.75761019"
                           y3="1.97892"
                           yFract="0.27323624"
                           z3="3.58265"
                           zFract="0.186184"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.6033"
                           xFract="0.49751993"
                           y3="1.91844"
                           yFract="0.26488556"
                           z3="5.73887"
                           zFract="0.29823894"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.36984"
                           xFract="0.74143213"
                           y3="0.01085"
                           yFract="0.0014981"
                           z3="5.26118"
                           zFract="0.27341424"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.87476"
                           xFract="0.53500133"
                           y3="7.04038"
                           yFract="0.97208929"
                           z3="7.26697"
                           zFract="0.3776516"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.48263"
                           xFract="0.75700543"
                           y3="2.36231"
                           yFract="0.3261722"
                           z3="7.49352"
                           zFract="0.389425"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.69016"
                           xFract="0.50951298"
                           y3="3.40854"
                           yFract="0.47062875"
                           z3="3.83291"
                           zFract="0.19918957"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.38639"
                           xFract="0.74371725"
                           y3="5.25239"
                           yFract="0.72521541"
                           z3="3.37898"
                           zFract="0.17559963"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.72681"
                           xFract="0.51457337"
                           y3="5.38738"
                           yFract="0.74385394"
                           z3="5.31307"
                           zFract="0.27611087"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.47954"
                           xFract="0.75657878"
                           y3="3.59592"
                           yFract="0.49650094"
                           z3="5.40875"
                           zFract="0.28108319"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.42326"
                           xFract="0.47266119"
                           y3="3.6737"
                           yFract="0.50724029"
                           z3="7.29545"
                           zFract="0.37913166"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.60515"
                           xFract="0.77392219"
                           y3="5.22155"
                           yFract="0.72095722"
                           z3="7.0121"
                           zFract="0.36440646"/>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
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                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
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                     <bond atomRefs2="a12 a33" order="S"/>
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                     <bond atomRefs2="a13 a15" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
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                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
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                     <bond atomRefs2="a23 a26" order="S"/>
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                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
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                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" 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 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;;s6;;s8;s2s3;s11;s11s12;s2s3s6s11s12s13;s6s13s14;s14s15;s15s16;s6s15s16;s10s18;s17s19;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s4s6s8s23s24;s7s23s24s25;s8s10s18;s7s25s26s27;s20;s7s27;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s16s18s23s26s27s34;s5s33s34s35;s16s18s20s29s35s36;s7s26s27s30s35s36s37;s10s18s20s27s30s37;s9s29s37s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.177">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.17691"
                           xFract="0.99094045"
                           y3="7.16874"
                           yFract="0.98981239"
                           z3="3.50283"
                           zFract="0.18203589"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.63434"
                           xFract="0.2256589"
                           y3="1.84886"
                           yFract="0.25527841"
                           z3="3.58672"
                           zFract="0.18639551"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.19781"
                           xFract="0.99382619"
                           y3="1.72232"
                           yFract="0.2378066"
                           z3="5.52797"
                           zFract="0.28727884"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.80052"
                           xFract="0.24860394"
                           y3="0.15875"
                           yFract="0.02191915"
                           z3="5.35955"
                           zFract="0.27852635"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.01808"
                           xFract="0.96901025"
                           y3="7.18909"
                           yFract="0.99262219"
                           z3="7.05866"
                           zFract="0.3668261"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.73166"
                           xFract="0.2390962"
                           y3="1.61565"
                           yFract="0.22307831"
                           z3="7.25279"
                           zFract="0.37691469"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.11932"
                           xFract="0.01647492"
                           y3="3.66682"
                           yFract="0.50629035"
                           z3="3.8238"
                           zFract="0.19871614"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.05693"
                           xFract="0.28400734"
                           y3="5.42367"
                           yFract="0.74886462"
                           z3="3.53767"
                           zFract="0.18384646"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.08244"
                           xFract="0.01138277"
                           y3="5.61019"
                           yFract="0.77461808"
                           z3="5.16047"
                           zFract="0.26818052"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.93627"
                           xFract="0.26734741"
                           y3="3.40631"
                           yFract="0.47032084"
                           z3="5.27787"
                           zFract="0.27428159"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.40089"
                           xFract="0.05535225"
                           y3="3.70187"
                           yFract="0.51112982"
                           z3="7.25618"
                           zFract="0.37709086"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.9164"
                           xFract="0.26460389"
                           y3="5.53707"
                           yFract="0.76452215"
                           z3="7.00863"
                           zFract="0.36422613"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.5119"
                           xFract="0.48490002"
                           y3="0.21111"
                           yFract="0.02914868"
                           z3="3.4532"
                           zFract="0.17945671"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.48765"
                           xFract="0.75769856"
                           y3="1.9686"
                           yFract="0.27181132"
                           z3="3.58264"
                           zFract="0.18618348"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.61127"
                           xFract="0.49862037"
                           y3="1.92796"
                           yFract="0.26620002"
                           z3="5.73192"
                           zFract="0.29787776"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.36547"
                           xFract="0.74082875"
                           y3="0.00961"
                           yFract="0.00132689"
                           z3="5.26693"
                           zFract="0.27371305"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.87364"
                           xFract="0.53484669"
                           y3="7.03328"
                           yFract="0.97110897"
                           z3="7.26546"
                           zFract="0.37757313"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.4841"
                           xFract="0.7572084"
                           y3="2.34872"
                           yFract="0.32429578"
                           z3="7.48412"
                           zFract="0.3889365"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.68868"
                           xFract="0.50930863"
                           y3="3.41199"
                           yFract="0.4711051"
                           z3="3.82441"
                           zFract="0.19874784"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.38742"
                           xFract="0.74385946"
                           y3="5.26259"
                           yFract="0.72662376"
                           z3="3.3626"
                           zFract="0.17474839"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.72945"
                           xFract="0.51493789"
                           y3="5.39594"
                           yFract="0.74503585"
                           z3="5.3057"
                           zFract="0.27572786"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.47489"
                           xFract="0.75593674"
                           y3="3.59476"
                           yFract="0.49634078"
                           z3="5.4039"
                           zFract="0.28083114"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.39757"
                           xFract="0.46911408"
                           y3="3.67996"
                           yFract="0.50810463"
                           z3="7.29402"
                           zFract="0.37905734"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.60978"
                           xFract="0.77456147"
                           y3="5.22982"
                           yFract="0.72209909"
                           z3="7.00269"
                           zFract="0.36391744"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" 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 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;;s6;;s8;s2s3;s11;s11s12;s2s3s6s11s12s13;s6s13s14;s13s14s15;s15s16;s6s10s15s16;s10s18;s17s19;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s4s6s8s23s24;s7s23s24s25;s8s10s18;s7s25s26s27;s20;s7s27;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s16s18s23s26s27s34;s5s33s34s35;s16s18s20s29s35s36;s7s26s27s30s35s36s37;s10s18s20s27s30s37;s9s29s37s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.178">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.17502"
                           xFract="0.99067949"
                           y3="7.18247"
                           yFract="0.99170814"
                           z3="3.49629"
                           zFract="0.18169602"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.63153"
                           xFract="0.22527091"
                           y3="1.87346"
                           yFract="0.25867501"
                           z3="3.60042"
                           zFract="0.18710747"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.20457"
                           xFract="0.99475956"
                           y3="1.72644"
                           yFract="0.23837546"
                           z3="5.51894"
                           zFract="0.28680957"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.80962"
                           xFract="0.24986041"
                           y3="0.18666"
                           yFract="0.02577278"
                           z3="5.36268"
                           zFract="0.27868901"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.01867"
                           xFract="0.96909171"
                           y3="7.19516"
                           yFract="0.99346029"
                           z3="7.05216"
                           zFract="0.3664883"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.72398"
                           xFract="0.2380358"
                           y3="1.62507"
                           yFract="0.22437896"
                           z3="7.24695"
                           zFract="0.3766112"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.11114"
                           xFract="0.01534548"
                           y3="3.66037"
                           yFract="0.50539977"
                           z3="3.80776"
                           zFract="0.19788256"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.05261"
                           xFract="0.28341087"
                           y3="5.40807"
                           yFract="0.74671068"
                           z3="3.52959"
                           zFract="0.18342656"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.07145"
                           xFract="0.00986535"
                           y3="5.61557"
                           yFract="0.77536091"
                           z3="5.15093"
                           zFract="0.26768474"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.93813"
                           xFract="0.26760422"
                           y3="3.40133"
                           yFract="0.46963324"
                           z3="5.29248"
                           zFract="0.27504084"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.41039"
                           xFract="0.05666395"
                           y3="3.70326"
                           yFract="0.51132174"
                           z3="7.24467"
                           zFract="0.37649271"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.91297"
                           xFract="0.26413029"
                           y3="5.53285"
                           yFract="0.76393948"
                           z3="7.00078"
                           zFract="0.36381818"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.49825"
                           xFract="0.48301531"
                           y3="0.20126"
                           yFract="0.02778865"
                           z3="3.45054"
                           zFract="0.17931847"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.48891"
                           xFract="0.75787253"
                           y3="1.95619"
                           yFract="0.27009783"
                           z3="3.58285"
                           zFract="0.18619439"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.62119"
                           xFract="0.49999006"
                           y3="1.93541"
                           yFract="0.26722866"
                           z3="5.72449"
                           zFract="0.29749164"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.36058"
                           xFract="0.74015357"
                           y3="0.00848"
                           yFract="0.00117086"
                           z3="5.27281"
                           zFract="0.27401863"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.87245"
                           xFract="0.53468238"
                           y3="7.02655"
                           yFract="0.97017973"
                           z3="7.26339"
                           zFract="0.37746555"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.48594"
                           xFract="0.75746245"
                           y3="2.33397"
                           yFract="0.3222592"
                           z3="7.47394"
                           zFract="0.38840747"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.68678"
                           xFract="0.50904629"
                           y3="3.41643"
                           yFract="0.47171815"
                           z3="3.81319"
                           zFract="0.19816475"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.38871"
                           xFract="0.74403758"
                           y3="5.27456"
                           yFract="0.7282765"
                           z3="3.34817"
                           zFract="0.17399848"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.73193"
                           xFract="0.51528031"
                           y3="5.40523"
                           yFract="0.74631855"
                           z3="5.2985"
                           zFract="0.27535369"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.47059"
                           xFract="0.75534303"
                           y3="3.59333"
                           yFract="0.49614333"
                           z3="5.39893"
                           zFract="0.28057286"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.37117"
                           xFract="0.46546894"
                           y3="3.68689"
                           yFract="0.50906148"
                           z3="7.29283"
                           zFract="0.3789955"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.61426"
                           xFract="0.77518003"
                           y3="5.2386"
                           yFract="0.72331138"
                           z3="6.99388"
                           zFract="0.3634596"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" 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 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;;s6;;s8;s2s3;s11;s11s12;s2s3s6s11s12s13;s6s13s14;s13s14s15;s15s16;s6s10s15s16;s10s18;s17s19;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s4s6s8s23s24;s7s23s24s25;s8s10s18;s7s25s26s27;s20;s7s27;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s16s18s23s26s27s34;s5s33s34s35;s16s18s20s29s35s36;s7s26s27s30s35s36s37;s10s18s20s27s30s37;s9s29s37s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.179">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.17344"
                           xFract="0.99046134"
                           y3="7.1979"
                           yFract="0.99383861"
                           z3="3.48949"
                           zFract="0.18134263"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62948"
                           xFract="0.22498786"
                           y3="1.89765"
                           yFract="0.26201501"
                           z3="3.61367"
                           zFract="0.18779605"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.21089"
                           xFract="0.99563219"
                           y3="1.73176"
                           yFract="0.23911001"
                           z3="5.50922"
                           zFract="0.28630444"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.8198"
                           xFract="0.251266"
                           y3="0.21425"
                           yFract="0.02958223"
                           z3="5.36578"
                           zFract="0.27885011"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.01971"
                           xFract="0.96923531"
                           y3="7.2014"
                           yFract="0.99432187"
                           z3="7.04624"
                           zFract="0.36618065"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.71632"
                           xFract="0.23697816"
                           y3="1.63485"
                           yFract="0.22572932"
                           z3="7.24159"
                           zFract="0.37633265"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.10178"
                           xFract="0.01405311"
                           y3="3.65394"
                           yFract="0.50451196"
                           z3="3.78958"
                           zFract="0.19693778"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.04672"
                           xFract="0.28259761"
                           y3="5.39194"
                           yFract="0.74448355"
                           z3="3.52218"
                           zFract="0.18304148"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.06015"
                           xFract="0.00830512"
                           y3="5.62002"
                           yFract="0.77597534"
                           z3="5.14261"
                           zFract="0.26725236"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.93845"
                           xFract="0.26764841"
                           y3="3.39842"
                           yFract="0.46923144"
                           z3="5.30962"
                           zFract="0.27593158"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.4195"
                           xFract="0.0579218"
                           y3="3.70454"
                           yFract="0.51149848"
                           z3="7.2323"
                           zFract="0.37584986"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.90882"
                           xFract="0.26355729"
                           y3="5.52947"
                           yFract="0.76347279"
                           z3="6.99245"
                           zFract="0.36338528"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.48524"
                           xFract="0.48121898"
                           y3="0.19021"
                           yFract="0.02626294"
                           z3="3.44979"
                           zFract="0.1792795"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.4907"
                           xFract="0.75811968"
                           y3="1.94173"
                           yFract="0.26810129"
                           z3="3.58327"
                           zFract="0.18621622"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.63311"
                           xFract="0.50163589"
                           y3="1.94068"
                           yFract="0.26795631"
                           z3="5.71666"
                           zFract="0.29708473"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.3552"
                           xFract="0.73941074"
                           y3="0.00753"
                           yFract="0.00103969"
                           z3="5.27874"
                           zFract="0.2743268"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.87115"
                           xFract="0.53450289"
                           y3="7.02024"
                           yFract="0.96930849"
                           z3="7.26075"
                           zFract="0.37732836"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.48812"
                           xFract="0.75776345"
                           y3="2.31813"
                           yFract="0.32007212"
                           z3="7.46295"
                           zFract="0.38783634"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.68446"
                           xFract="0.50872596"
                           y3="3.42187"
                           yFract="0.47246927"
                           z3="3.79925"
                           zFract="0.19744032"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.39026"
                           xFract="0.74425159"
                           y3="5.28831"
                           yFract="0.73017501"
                           z3="3.33593"
                           zFract="0.17336239"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.73419"
                           xFract="0.51559235"
                           y3="5.41517"
                           yFract="0.747691"
                           z3="5.29146"
                           zFract="0.27498783"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.4667"
                           xFract="0.75480592"
                           y3="3.59169"
                           yFract="0.49591689"
                           z3="5.39385"
                           zFract="0.28030886"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.34429"
                           xFract="0.46175753"
                           y3="3.69437"
                           yFract="0.51009427"
                           z3="7.29192"
                           zFract="0.37894821"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.61859"
                           xFract="0.77577789"
                           y3="5.24781"
                           yFract="0.72458303"
                           z3="6.9857"
                           zFract="0.3630345"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" 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 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;;s6;;s8;s2s3;s11;s11s12;s2s3s6s11s12s13;s6s13s14;s13s14s15;s15s16;s6s10s15s16;s10s18;s17s19;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s4s6s8s23s24;s7s23s24s25;s8s10s18;s7s25s26s27;s20;s7s27;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s16s18s23s26s27s34;s5s33s34s35;s16s20s29s35s36;s7s26s27s30s35s36s37;s10s18s20s27s30s37;s9s29s37s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.180">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.17222"
                           xFract="0.99029289"
                           y3="7.21495"
                           yFract="0.99619276"
                           z3="3.48255"
                           zFract="0.18098198"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62834"
                           xFract="0.22483046"
                           y3="1.92108"
                           yFract="0.26525007"
                           z3="3.62619"
                           zFract="0.18844669"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.21659"
                           xFract="0.9964192"
                           y3="1.73828"
                           yFract="0.24001025"
                           z3="5.49882"
                           zFract="0.28576397"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.83102"
                           xFract="0.25281518"
                           y3="0.24116"
                           yFract="0.03329778"
                           z3="5.3688"
                           zFract="0.27900706"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.02124"
                           xFract="0.96944656"
                           y3="7.20784"
                           yFract="0.99521106"
                           z3="7.04092"
                           zFract="0.36590418"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.70878"
                           xFract="0.23593708"
                           y3="1.64497"
                           yFract="0.22712662"
                           z3="7.23685"
                           zFract="0.37608632"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.0912"
                           xFract="0.0125923"
                           y3="3.64771"
                           yFract="0.50365177"
                           z3="3.76942"
                           zFract="0.1958901"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.03922"
                           xFract="0.28156206"
                           y3="5.37539"
                           yFract="0.74219844"
                           z3="3.51555"
                           zFract="0.18269693"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.04866"
                           xFract="0.00671865"
                           y3="5.62351"
                           yFract="0.77645721"
                           z3="5.13547"
                           zFract="0.26688131"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.93719"
                           xFract="0.26747443"
                           y3="3.39778"
                           yFract="0.46914308"
                           z3="5.32908"
                           zFract="0.27694288"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.4280"
                           xFract="0.05909542"
                           y3="3.70571"
                           yFract="0.51166002"
                           z3="7.21915"
                           zFract="0.37516648"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.90389"
                           xFract="0.26287659"
                           y3="5.52716"
                           yFract="0.76315384"
                           z3="6.98357"
                           zFract="0.3629238"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.4730"
                           xFract="0.47952896"
                           y3="0.17805"
                           yFract="0.02458397"
                           z3="3.45098"
                           zFract="0.17934134"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.49288"
                           xFract="0.75842068"
                           y3="1.92532"
                           yFract="0.2658355"
                           z3="3.58389"
                           zFract="0.18624844"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.64702"
                           xFract="0.50355649"
                           y3="1.94372"
                           yFract="0.26837605"
                           z3="5.70848"
                           zFract="0.29665963"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.34937"
                           xFract="0.73860577"
                           y3="0.00685"
                           yFract="0.0009458"
                           z3="5.28465"
                           zFract="0.27463393"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.86971"
                           xFract="0.53430406"
                           y3="7.01439"
                           yFract="0.96850076"
                           z3="7.25757"
                           zFract="0.3771631"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.4906"
                           xFract="0.75810588"
                           y3="2.30124"
                           yFract="0.31774006"
                           z3="7.45113"
                           zFract="0.38722207"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.68176"
                           xFract="0.50835317"
                           y3="3.4283"
                           yFract="0.47335708"
                           z3="3.78269"
                           zFract="0.19657972"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.39207"
                           xFract="0.7445015"
                           y3="5.3038"
                           yFract="0.73231376"
                           z3="3.32608"
                           zFract="0.17285051"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.73617"
                           xFract="0.51586574"
                           y3="5.42567"
                           yFract="0.74914077"
                           z3="5.28454"
                           zFract="0.27462821"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.46326"
                           xFract="0.75433095"
                           y3="3.5899"
                           yFract="0.49566974"
                           z3="5.38867"
                           zFract="0.28003967"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.31723"
                           xFract="0.45802126"
                           y3="3.70222"
                           yFract="0.51117815"
                           z3="7.29138"
                           zFract="0.37892015"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.62273"
                           xFract="0.77634952"
                           y3="5.25734"
                           yFract="0.72589887"
                           z3="6.97814"
                           zFract="0.36264162"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" 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 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;;s6;;s8;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s13s14;s13s14s15;s15s16;s6s10s15s16;s10s18;s17s19;s2s4;s21;s2s4s14s21s22;s21s22s23;s4s6s8s23s24;s7s23s24s25;s8s10s18;s7s25s26s27;s20;s7s27;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s16s18s23s26s27s34;s5s33s34s35;s16s20s29s35s36;s7s26s27s30s35s36s37;s10s18s20s27s30s37;s9s29s37s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.181">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.17145"
                           xFract="0.99018657"
                           y3="7.23347"
                           yFract="0.99874988"
                           z3="3.47561"
                           zFract="0.18062132"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62827"
                           xFract="0.22482079"
                           y3="1.94345"
                           yFract="0.26833877"
                           z3="3.6377"
                           zFract="0.18904485"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.2215"
                           xFract="0.99709714"
                           y3="1.74597"
                           yFract="0.24107204"
                           z3="5.48784"
                           zFract="0.28519336"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.84319"
                           xFract="0.25449553"
                           y3="0.26703"
                           yFract="0.03686974"
                           z3="5.37169"
                           zFract="0.27915725"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.02332"
                           xFract="0.96973376"
                           y3="7.21448"
                           yFract="0.99612787"
                           z3="7.03623"
                           zFract="0.36566045"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.70145"
                           xFract="0.23492501"
                           y3="1.65537"
                           yFract="0.22856258"
                           z3="7.23285"
                           zFract="0.37587845"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.07942"
                           xFract="0.01096579"
                           y3="3.64189"
                           yFract="0.50284818"
                           z3="3.74746"
                           zFract="0.19474888"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.03007"
                           xFract="0.28029869"
                           y3="5.35857"
                           yFract="0.73987604"
                           z3="3.50984"
                           zFract="0.18240019"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.03711"
                           xFract="0.0051239"
                           y3="5.62601"
                           yFract="0.7768024"
                           z3="5.12943"
                           zFract="0.26656742"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.93441"
                           xFract="0.26709059"
                           y3="3.39954"
                           yFract="0.46938609"
                           z3="5.35052"
                           zFract="0.27805708"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.43567"
                           xFract="0.06015444"
                           y3="3.70679"
                           yFract="0.51180914"
                           z3="7.20538"
                           zFract="0.37445088"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.89815"
                           xFract="0.26208405"
                           y3="5.52621"
                           yFract="0.76302267"
                           z3="6.9741"
                           zFract="0.36243166"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.46164"
                           xFract="0.47796045"
                           y3="0.16489"
                           yFract="0.02276692"
                           z3="3.45413"
                           zFract="0.17950504"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.4953"
                           xFract="0.75875482"
                           y3="1.90711"
                           yFract="0.26332118"
                           z3="3.58472"
                           zFract="0.18629157"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.66285"
                           xFract="0.5057422"
                           y3="1.94457"
                           yFract="0.26849341"
                           z3="5.70001"
                           zFract="0.29621946"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.34319"
                           xFract="0.73775247"
                           y3="0.00652"
                           yFract="0.00090024"
                           z3="5.29047"
                           zFract="0.27493639"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.86811"
                           xFract="0.53408315"
                           y3="7.00908"
                           yFract="0.96776759"
                           z3="7.25386"
                           zFract="0.3769703"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.49337"
                           xFract="0.75848834"
                           y3="2.28339"
                           yFract="0.31527545"
                           z3="7.43848"
                           zFract="0.38656467"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.67871"
                           xFract="0.50793204"
                           y3="3.4357"
                           yFract="0.47437882"
                           z3="3.76369"
                           zFract="0.19559232"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.39411"
                           xFract="0.74478317"
                           y3="5.32091"
                           yFract="0.7346762"
                           z3="3.31879"
                           zFract="0.17247166"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.73781"
                           xFract="0.51609218"
                           y3="5.4366"
                           yFract="0.75064991"
                           z3="5.27777"
                           zFract="0.27427639"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.4603"
                           xFract="0.75392225"
                           y3="3.58805"
                           yFract="0.49541431"
                           z3="5.38339"
                           zFract="0.27976527"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.29029"
                           xFract="0.45430157"
                           y3="3.71029"
                           yFract="0.5122924"
                           z3="7.29129"
                           zFract="0.37891547"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.62664"
                           xFract="0.77688938"
                           y3="5.26708"
                           yFract="0.72724371"
                           z3="6.97125"
                           zFract="0.36228355"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;;s6;;s8;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s13s14;s13s14s15;s15s16;s6s10s15s16;s10s18;s17s18s19;s2s4;s21;s2s4s14s21s22;s21s22s23;s4s6s8s23s24;s7s23s24s25;s8s10s18;s7s25s26s27;s20;s7s27;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s16s18s23s26s27s34;s5s33s34s35;s16s20s29s35s36;s7s26s27s30s35s37;s10s18s20s27s30s37;s9s29s37s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.182">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.17123"
                           xFract="0.99015619"
                           y3="0.01071"
                           yFract="0.00147877"
                           z3="3.46885"
                           zFract="0.18027001"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.6294"
                           xFract="0.22497682"
                           y3="1.96444"
                           yFract="0.27123693"
                           z3="3.64797"
                           zFract="0.18957856"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.22546"
                           xFract="0.99764392"
                           y3="1.75478"
                           yFract="0.24228846"
                           z3="5.47636"
                           zFract="0.28459676"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.85623"
                           xFract="0.25629601"
                           y3="0.2915"
                           yFract="0.0402484"
                           z3="5.3744"
                           zFract="0.27929808"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.02595"
                           xFract="0.97009689"
                           y3="7.22134"
                           yFract="0.99707505"
                           z3="7.03218"
                           zFract="0.36544998"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.69445"
                           xFract="0.23395849"
                           y3="1.66596"
                           yFract="0.23002478"
                           z3="7.22974"
                           zFract="0.37571682"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.06645"
                           xFract="0.00917498"
                           y3="3.63665"
                           yFract="0.50212467"
                           z3="3.72396"
                           zFract="0.19352763"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.01929"
                           xFract="0.27881026"
                           y3="5.34164"
                           yFract="0.73753846"
                           z3="3.50516"
                           zFract="0.18215698"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.02563"
                           xFract="0.00353882"
                           y3="5.62755"
                           yFract="0.77701503"
                           z3="5.12443"
                           zFract="0.26630758"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.93023"
                           xFract="0.26651344"
                           y3="3.40375"
                           yFract="0.46996738"
                           z3="5.37349"
                           zFract="0.27925079"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.44221"
                           xFract="0.06105744"
                           y3="3.70781"
                           yFract="0.51194998"
                           z3="7.19116"
                           zFract="0.37371189"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.89155"
                           xFract="0.26117276"
                           y3="5.52685"
                           yFract="0.76311104"
                           z3="6.96404"
                           zFract="0.36190886"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.45126"
                           xFract="0.47652724"
                           y3="0.15088"
                           yFract="0.02083252"
                           z3="3.4592"
                           zFract="0.17976852"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.49779"
                           xFract="0.75909862"
                           y3="1.88733"
                           yFract="0.26059009"
                           z3="3.58573"
                           zFract="0.18634406"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.68043"
                           xFract="0.50816953"
                           y3="1.94332"
                           yFract="0.26832082"
                           z3="5.69128"
                           zFract="0.29576577"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.33675"
                           xFract="0.73686328"
                           y3="0.00662"
                           yFract="0.00091405"
                           z3="5.29612"
                           zFract="0.27523001"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.86629"
                           xFract="0.53383185"
                           y3="7.00435"
                           yFract="0.9671145"
                           z3="7.24969"
                           zFract="0.37675359"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.49641"
                           xFract="0.75890808"
                           y3="2.26467"
                           yFract="0.31269071"
                           z3="7.42504"
                           zFract="0.38586622"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.67533"
                           xFract="0.50746535"
                           y3="3.44401"
                           yFract="0.47552621"
                           z3="3.74249"
                           zFract="0.1944906"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.39637"
                           xFract="0.74509522"
                           y3="5.33949"
                           yFract="0.7372416"
                           z3="3.31422"
                           zFract="0.17223416"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.73901"
                           xFract="0.51625787"
                           y3="5.44778"
                           yFract="0.75219357"
                           z3="5.27114"
                           zFract="0.27393184"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.45783"
                           xFract="0.75358121"
                           y3="3.58624"
                           yFract="0.49516439"
                           z3="5.37801"
                           zFract="0.27948568"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.26385"
                           xFract="0.45065091"
                           y3="3.71839"
                           yFract="0.51341079"
                           z3="7.29176"
                           zFract="0.37893989"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.63029"
                           xFract="0.77739335"
                           y3="5.27689"
                           yFract="0.72859821"
                           z3="6.96504"
                           zFract="0.36196083"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
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                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3;s5;s6;;s8;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s13s14;s13s14s15;s15s16;s6s10s15;s10s18;s17s18s19;s2s4;s21;s2s4s14s21s22;s5s21s22s23;s4s6s8s23s24;s5s7s23s24s25;s8s10s18;s5s7s25s26s27;s20;s7s27;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s16s18s23s26s27s34;s33s34s35;s16s20s29s35s36;s7s26s27s30s35s37;s10s18s20s27s30;s9s29s37s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.183">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.17165"
                           xFract="0.99021418"
                           y3="0.03142"
                           yFract="0.00433827"
                           z3="3.46245"
                           zFract="0.17993741"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.63186"
                           xFract="0.22531648"
                           y3="1.98383"
                           yFract="0.27391418"
                           z3="3.6568"
                           zFract="0.19003744"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.22834"
                           xFract="0.99804157"
                           y3="1.76461"
                           yFract="0.24364572"
                           z3="5.46451"
                           zFract="0.28398094"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.87001"
                           xFract="0.25819866"
                           y3="0.31422"
                           yFract="0.04338543"
                           z3="5.3769"
                           zFract="0.279428"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.02917"
                           xFract="0.97054149"
                           y3="7.22841"
                           yFract="0.99805123"
                           z3="7.02878"
                           zFract="0.36527329"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.68785"
                           xFract="0.23304721"
                           y3="1.67665"
                           yFract="0.23150079"
                           z3="7.22764"
                           zFract="0.37560769"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.05233"
                           xFract="0.00722538"
                           y3="3.63215"
                           yFract="0.50150334"
                           z3="3.69916"
                           zFract="0.19223881"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.00691"
                           xFract="0.27710091"
                           y3="5.32478"
                           yFract="0.73521054"
                           z3="3.50161"
                           zFract="0.18197249"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.01434"
                           xFract="0.00197997"
                           y3="5.62812"
                           yFract="0.77709373"
                           z3="5.12038"
                           zFract="0.26609711"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.92485"
                           xFract="0.26577061"
                           y3="3.41037"
                           yFract="0.47088142"
                           z3="5.39741"
                           zFract="0.28049387"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.44735"
                           xFract="0.06176714"
                           y3="3.7088"
                           yFract="0.51208667"
                           z3="7.17674"
                           zFract="0.37296251"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.88408"
                           xFract="0.26014135"
                           y3="5.52934"
                           yFract="0.76345484"
                           z3="6.95336"
                           zFract="0.36135384"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.44199"
                           xFract="0.4752473"
                           y3="0.13618"
                           yFract="0.01880284"
                           z3="3.46609"
                           zFract="0.18012658"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.50014"
                           xFract="0.7594231"
                           y3="1.86627"
                           yFract="0.25768227"
                           z3="3.58691"
                           zFract="0.18640538"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.69951"
                           xFract="0.51080397"
                           y3="1.94014"
                           yFract="0.26788175"
                           z3="5.68234"
                           zFract="0.29530118"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.33021"
                           xFract="0.73596028"
                           y3="0.00721"
                           yFract="0.00099551"
                           z3="5.30153"
                           zFract="0.27551115"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.86423"
                           xFract="0.53354742"
                           y3="7.00026"
                           yFract="0.96654978"
                           z3="7.24511"
                           zFract="0.37651558"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.49972"
                           xFract="0.75936511"
                           y3="2.24519"
                           yFract="0.31000104"
                           z3="7.41087"
                           zFract="0.38512983"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.67171"
                           xFract="0.50696553"
                           y3="3.45313"
                           yFract="0.47678544"
                           z3="3.71943"
                           zFract="0.19329221"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.39882"
                           xFract="0.7454335"
                           y3="5.35934"
                           yFract="0.73998236"
                           z3="3.31245"
                           zFract="0.17214218"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.73972"
                           xFract="0.5163559"
                           y3="5.45902"
                           yFract="0.75374552"
                           z3="5.26465"
                           zFract="0.27359457"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.45589"
                           xFract="0.75331335"
                           y3="3.58456"
                           yFract="0.49493243"
                           z3="5.37255"
                           zFract="0.27920194"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.2383"
                           xFract="0.44712313"
                           y3="3.72632"
                           yFract="0.51450572"
                           z3="7.29288"
                           zFract="0.3789981"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.63365"
                           xFract="0.77785728"
                           y3="5.28664"
                           yFract="0.72994442"
                           z3="6.95954"
                           zFract="0.36167501"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3;s5;s6;;s8;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s13s14;s13s14s15;s15s16;s6s10s15;s10s18;s17s18s19;s2s4;s21;s2s4s14s21s22;s5s21s22s23;s4s6s8s23s24;s5s7s23s24;s8s10s18;s5s7s25s26s27;s20;s7s27;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s16s18s23s26s27s34;s33s34s35;s16s20s29s35s36;s7s26s27s30s35s37;s10s18s20s27;s9s29s37s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.184">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.17281"
                           xFract="0.99037435"
                           y3="0.05273"
                           yFract="0.00728061"
                           z3="3.45661"
                           zFract="0.17963392"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.63574"
                           xFract="0.2258522"
                           y3="2.0014"
                           yFract="0.27634013"
                           z3="3.66405"
                           zFract="0.19041421"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.23004"
                           xFract="0.99827629"
                           y3="1.77532"
                           yFract="0.24512449"
                           z3="5.45243"
                           zFract="0.28335316"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.88437"
                           xFract="0.2601814"
                           y3="0.3349"
                           yFract="0.04624079"
                           z3="5.37917"
                           zFract="0.27954597"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.03299"
                           xFract="0.97106893"
                           y3="7.23569"
                           yFract="0.99905641"
                           z3="7.02601"
                           zFract="0.36512934"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.68177"
                           xFract="0.23220772"
                           y3="1.6873"
                           yFract="0.23297127"
                           z3="7.22666"
                           zFract="0.37555676"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.03712"
                           xFract="0.00512529"
                           y3="3.62852"
                           yFract="0.50100214"
                           z3="3.67337"
                           zFract="0.19089855"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.99304"
                           xFract="0.27518583"
                           y3="5.30822"
                           yFract="0.73292405"
                           z3="3.49927"
                           zFract="0.18185088"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="0.00337"
                           xFract="0.00046531"
                           y3="5.62777"
                           yFract="0.77704541"
                           z3="5.11717"
                           zFract="0.26593029"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.91852"
                           xFract="0.2648966"
                           y3="3.41924"
                           yFract="0.47210613"
                           z3="5.42161"
                           zFract="0.2817515"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.45076"
                           xFract="0.06223797"
                           y3="3.70982"
                           yFract="0.51222751"
                           z3="7.16241"
                           zFract="0.3722178"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.87573"
                           xFract="0.25898844"
                           y3="5.53387"
                           yFract="0.76408031"
                           z3="6.9421"
                           zFract="0.36076868"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.43391"
                           xFract="0.47413167"
                           y3="0.12099"
                           yFract="0.0167055"
                           z3="3.47465"
                           zFract="0.18057143"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.50214"
                           xFract="0.75969924"
                           y3="1.84426"
                           yFract="0.25464327"
                           z3="3.58824"
                           zFract="0.1864745"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.71976"
                           xFract="0.51359995"
                           y3="1.93525"
                           yFract="0.26720657"
                           z3="5.67324"
                           zFract="0.29482827"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.32371"
                           xFract="0.7350628"
                           y3="0.00833"
                           yFract="0.00115015"
                           z3="5.30663"
                           zFract="0.27577619"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.8619"
                           xFract="0.53322571"
                           y3="6.99687"
                           yFract="0.96608171"
                           z3="7.24019"
                           zFract="0.37625989"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.50328"
                           xFract="0.75985665"
                           y3="2.2251"
                           yFract="0.30722715"
                           z3="7.39606"
                           zFract="0.38436018"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.66793"
                           xFract="0.50644361"
                           y3="3.46295"
                           yFract="0.47814132"
                           z3="3.69491"
                           zFract="0.19201795"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.40141"
                           xFract="0.74579111"
                           y3="5.38019"
                           yFract="0.74286119"
                           z3="3.31351"
                           zFract="0.17219726"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.73986"
                           xFract="0.51637523"
                           y3="5.47012"
                           yFract="0.75527813"
                           z3="5.25834"
                           zFract="0.27326665"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.45446"
                           xFract="0.7531159"
                           y3="3.58312"
                           yFract="0.4947336"
                           z3="5.36699"
                           zFract="0.27891299"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.21406"
                           xFract="0.44377623"
                           y3="3.73391"
                           yFract="0.51555369"
                           z3="7.29478"
                           zFract="0.37909684"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.63668"
                           xFract="0.77827564"
                           y3="5.29619"
                           yFract="0.73126302"
                           z3="6.95476"
                           zFract="0.3614266"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a9 a40" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
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                     <bond atomRefs2="a17 a20" order="S"/>
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                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3;s5;s6;;s8;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s13s14;s13s14s15;s15s16;s6s10s15;s10s18;s17s18s19;s2s4;s21;s2s4s14s21s22;s5s21s22s23;s4s6s8s23s24;s5s7s23s24;s8s10s18;s5s7s25s26s27;s20;s7s27;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s16s18s23s26s27s34;s33s34s35;s16s20s29s35s36;s7s26s27s30s35s37;s10s18s20s27;s9s29s37s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.185">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.17481"
                           xFract="0.9906505"
                           y3="0.07423"
                           yFract="0.01024919"
                           z3="3.45153"
                           zFract="0.17936992"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.64109"
                           xFract="0.2265909"
                           y3="2.01705"
                           yFract="0.27850098"
                           z3="3.66964"
                           zFract="0.19070471"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.23052"
                           xFract="0.99834257"
                           y3="1.78677"
                           yFract="0.24670543"
                           z3="5.44027"
                           zFract="0.28272123"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.89911"
                           xFract="0.2622166"
                           y3="0.3533"
                           yFract="0.04878134"
                           z3="5.38118"
                           zFract="0.27965042"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.03739"
                           xFract="0.97167645"
                           y3="0.00062"
                           yFract="0.00008561"
                           z3="7.02384"
                           zFract="0.36501656"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.67629"
                           xFract="0.23145108"
                           y3="1.69778"
                           yFract="0.23441828"
                           z3="7.22688"
                           zFract="0.37556819"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.02093"
                           xFract="0.00288988"
                           y3="3.62585"
                           yFract="0.50063348"
                           z3="3.64689"
                           zFract="0.18952243"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.97781"
                           xFract="0.27308297"
                           y3="5.29219"
                           yFract="0.73071073"
                           z3="3.4982"
                           zFract="0.18179528"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.23538"
                           xFract="0.9990136"
                           y3="5.62655"
                           yFract="0.77687696"
                           z3="5.11472"
                           zFract="0.26580297"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.91154"
                           xFract="0.26393285"
                           y3="3.43017"
                           yFract="0.47361528"
                           z3="5.44529"
                           zFract="0.28298211"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.45212"
                           xFract="0.06242575"
                           y3="3.71095"
                           yFract="0.51238353"
                           z3="7.14849"
                           zFract="0.3714944"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.86652"
                           xFract="0.25771678"
                           y3="5.54058"
                           yFract="0.76500678"
                           z3="6.93031"
                           zFract="0.36015598"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.42712"
                           xFract="0.47319415"
                           y3="0.10548"
                           yFract="0.01456398"
                           z3="3.48468"
                           zFract="0.18109267"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.50359"
                           xFract="0.75989945"
                           y3="1.82168"
                           yFract="0.25152557"
                           z3="3.58968"
                           zFract="0.18654933"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.74079"
                           xFract="0.51650364"
                           y3="1.92893"
                           yFract="0.26633395"
                           z3="5.66401"
                           zFract="0.2943486"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.31743"
                           xFract="0.7341957"
                           y3="0.0100"
                           yFract="0.00138073"
                           z3="5.31137"
                           zFract="0.27602252"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.85927"
                           xFract="0.53286258"
                           y3="6.99423"
                           yFract="0.9657172"
                           z3="7.23503"
                           zFract="0.37599174"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.50709"
                           xFract="0.76038271"
                           y3="2.20454"
                           yFract="0.30438836"
                           z3="7.38072"
                           zFract="0.38356299"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.6641"
                           xFract="0.50591479"
                           y3="3.47336"
                           yFract="0.47957867"
                           z3="3.66934"
                           zFract="0.19068912"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.40411"
                           xFract="0.74616391"
                           y3="5.40176"
                           yFract="0.74583943"
                           z3="3.31737"
                           zFract="0.17239786"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.73937"
                           xFract="0.51630757"
                           y3="5.48086"
                           yFract="0.75676104"
                           z3="5.25221"
                           zFract="0.27294808"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.45353"
                           xFract="0.75298749"
                           y3="3.58204"
                           yFract="0.49458448"
                           z3="5.36136"
                           zFract="0.27862041"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.19153"
                           xFract="0.44066544"
                           y3="3.74101"
                           yFract="0.51653401"
                           z3="7.29757"
                           zFract="0.37924183"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.63934"
                           xFract="0.77864292"
                           y3="5.30539"
                           yFract="0.7325333"
                           z3="6.95072"
                           zFract="0.36121665"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3;s5;s6;s7;s8;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s13s14;s13s14s15;;s6s10s15;s10s18;s18s19;s2s4;s21;s2s4s14s21s22;s5s21s22s23;s4s6s8s23s24;s5s7s23s24;s8s10s18;s5s7s9s25s26s27;s20;s7s27;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s16s18s23s26s27s34;s17s33s34s35;s16s20s29s35s36;s7s26s27s30s35s37;s10s18s20s27;s17s29s37s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.186">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.17774"
                           xFract="0.99105505"
                           y3="0.09553"
                           yFract="0.01319015"
                           z3="3.44738"
                           zFract="0.17915425"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.64792"
                           xFract="0.22753394"
                           y3="2.0307"
                           yFract="0.28038568"
                           z3="3.67355"
                           zFract="0.19090791"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.22978"
                           xFract="0.99824039"
                           y3="1.79877"
                           yFract="0.24836231"
                           z3="5.42819"
                           zFract="0.28209345"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.91401"
                           xFract="0.26427389"
                           y3="0.36924"
                           yFract="0.05098223"
                           z3="5.38297"
                           zFract="0.27974345"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.04235"
                           xFract="0.97236129"
                           y3="0.00823"
                           yFract="0.00113634"
                           z3="7.02224"
                           zFract="0.36493342"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.67145"
                           xFract="0.2307828"
                           y3="1.70792"
                           yFract="0.23581834"
                           z3="7.22832"
                           zFract="0.37564303"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.0039"
                           xFract="0.00053849"
                           y3="3.62415"
                           yFract="0.50039876"
                           z3="3.62007"
                           zFract="0.18812865"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.96138"
                           xFract="0.27081443"
                           y3="5.2769"
                           yFract="0.72859959"
                           z3="3.49842"
                           zFract="0.18180671"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.22544"
                           xFract="0.99764115"
                           y3="5.62453"
                           yFract="0.77659805"
                           z3="5.11292"
                           zFract="0.26570943"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.90424"
                           xFract="0.26292491"
                           y3="3.44284"
                           yFract="0.47536467"
                           z3="5.46766"
                           zFract="0.28414464"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.45112"
                           xFract="0.06228768"
                           y3="3.71224"
                           yFract="0.51256164"
                           z3="7.13533"
                           zFract="0.3708105"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.8565"
                           xFract="0.25633329"
                           y3="5.54955"
                           yFract="0.7662453"
                           z3="6.91806"
                           zFract="0.35951936"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.42167"
                           xFract="0.47244165"
                           y3="0.08989"
                           yFract="0.01241142"
                           z3="3.49594"
                           zFract="0.18167783"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.50428"
                           xFract="0.75999472"
                           y3="1.79894"
                           yFract="0.24838578"
                           z3="3.59119"
                           zFract="0.1866278"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.76219"
                           xFract="0.51945841"
                           y3="1.92147"
                           yFract="0.26530392"
                           z3="5.6547"
                           zFract="0.29386478"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.31156"
                           xFract="0.73338521"
                           y3="0.01222"
                           yFract="0.00168726"
                           z3="5.31571"
                           zFract="0.27624806"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.85633"
                           xFract="0.53245664"
                           y3="6.99236"
                           yFract="0.965459"
                           z3="7.22973"
                           zFract="0.3757163"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.51115"
                           xFract="0.76094328"
                           y3="2.18367"
                           yFract="0.30150677"
                           z3="7.3650"
                           zFract="0.38274605"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.66032"
                           xFract="0.50539287"
                           y3="3.48422"
                           yFract="0.48107814"
                           z3="3.64318"
                           zFract="0.18932963"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.40686"
                           xFract="0.74654361"
                           y3="5.42373"
                           yFract="0.74887291"
                           z3="3.32391"
                           zFract="0.17273773"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.7382"
                           xFract="0.51614603"
                           y3="5.49101"
                           yFract="0.75816249"
                           z3="5.24633"
                           zFract="0.27264251"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.4531"
                           xFract="0.75292812"
                           y3="3.58142"
                           yFract="0.49449888"
                           z3="5.35566"
                           zFract="0.27832419"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.17108"
                           xFract="0.43784184"
                           y3="3.74751"
                           yFract="0.51743149"
                           z3="7.30139"
                           zFract="0.37944035"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.64159"
                           xFract="0.77895358"
                           y3="5.31412"
                           yFract="0.73373868"
                           z3="6.94745"
                           zFract="0.36104671"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3;s5;s6;s7;s8;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s13s14;s13s14s15;;s6s10s15;s10s18;s18s19;s2s4;s21;s2s4s14s21s22;s5s21s22s23;s4s6s8s23s24;s5s7s23s24;s8s10s18;s5s7s9s25s26s27;s20;s7s9s27;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s16s18s23s26s27s33s34;s17s33s34s35;s16s20s29s35s36;s7s26s27s30s35s37;s10s18s20s27;s17s29s37s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.187">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.18171"
                           xFract="0.9916032"
                           y3="0.11618"
                           yFract="0.01604137"
                           z3="3.44432"
                           zFract="0.17899523"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.65617"
                           xFract="0.22867304"
                           y3="2.04235"
                           yFract="0.28199423"
                           z3="3.67585"
                           zFract="0.19102743"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.2279"
                           xFract="0.99798081"
                           y3="1.81114"
                           yFract="0.25007028"
                           z3="5.41634"
                           zFract="0.28147763"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.92882"
                           xFract="0.26631876"
                           y3="0.3826"
                           yFract="0.05282689"
                           z3="5.38456"
                           zFract="0.27982608"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.04785"
                           xFract="0.9731207"
                           y3="0.01596"
                           yFract="0.00220365"
                           z3="7.02115"
                           zFract="0.36487677"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.66731"
                           xFract="0.23021118"
                           y3="1.71757"
                           yFract="0.23715075"
                           z3="7.23098"
                           zFract="0.37578126"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.22873"
                           xFract="0.99809542"
                           y3="3.6234"
                           yFract="0.5002952"
                           z3="3.59325"
                           zFract="0.18673486"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.94393"
                           xFract="0.26840505"
                           y3="5.26258"
                           yFract="0.72662238"
                           z3="3.49996"
                           zFract="0.18188674"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.21618"
                           xFract="0.99636259"
                           y3="5.62177"
                           yFract="0.77621697"
                           z3="5.11168"
                           zFract="0.26564499"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.89695"
                           xFract="0.26191836"
                           y3="3.45693"
                           yFract="0.47731012"
                           z3="5.48791"
                           zFract="0.28519699"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.4475"
                           xFract="0.06178785"
                           y3="3.7138"
                           yFract="0.51277704"
                           z3="7.12329"
                           zFract="0.37018481"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.84574"
                           xFract="0.25484762"
                           y3="5.56076"
                           yFract="0.76779311"
                           z3="6.90547"
                           zFract="0.35886508"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.41758"
                           xFract="0.47187693"
                           y3="0.07441"
                           yFract="0.01027404"
                           z3="3.50814"
                           zFract="0.18231184"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.50401"
                           xFract="0.75995744"
                           y3="1.77646"
                           yFract="0.24528189"
                           z3="3.59273"
                           zFract="0.18670784"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.7835"
                           xFract="0.52240075"
                           y3="1.91319"
                           yFract="0.26416067"
                           z3="5.64535"
                           zFract="0.29337887"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.30627"
                           xFract="0.7326548"
                           y3="0.01495"
                           yFract="0.0020642"
                           z3="5.31964"
                           zFract="0.2764523"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.85306"
                           xFract="0.53200514"
                           y3="6.99129"
                           yFract="0.96531126"
                           z3="7.22439"
                           zFract="0.37543879"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.51545"
                           xFract="0.761537"
                           y3="2.16263"
                           yFract="0.2986017"
                           z3="7.34904"
                           zFract="0.38191663"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.65674"
                           xFract="0.50489857"
                           y3="3.49541"
                           yFract="0.48262318"
                           z3="3.61688"
                           zFract="0.18796287"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.4096"
                           xFract="0.74692193"
                           y3="5.44577"
                           yFract="0.75191604"
                           z3="3.33299"
                           zFract="0.17320961"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.73631"
                           xFract="0.51588507"
                           y3="5.50035"
                           yFract="0.75945209"
                           z3="5.24075"
                           zFract="0.27235253"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.45312"
                           xFract="0.75293088"
                           y3="3.58135"
                           yFract="0.49448921"
                           z3="5.3499"
                           zFract="0.27802486"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.15302"
                           xFract="0.43534823"
                           y3="3.75338"
                           yFract="0.51824198"
                           z3="7.30633"
                           zFract="0.37969707"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.6434"
                           xFract="0.77920349"
                           y3="5.32227"
                           yFract="0.73486398"
                           z3="6.94493"
                           zFract="0.36091575"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3;s5;s6;s7;s8;s2s3;s11;s11s12;s2s3s6s11s12s13;s7;s13s14;s15;s6s10s16;s10s18;s18s19;s2s4;s21;s2s4s14s21s22;s5s21s22s23;s4s6s8s23s24;s5s7s15s23s24;s8s10s18s26;s5s7s9s25s26s27;s20;s7s9s27;s2s12s14s22s23;s31;s12s14s16s31s32;s15s22s23s26s31s32s33;s6s14s16s18s23s26s27s33s34;s15s17s33s34s35;s16s20s29s35s36;s7s15s26s27s30s35s37;s10s18s20s27;s17s29s37s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.188">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.18678"
                           xFract="0.99230324"
                           y3="0.13579"
                           yFract="0.01874899"
                           z3="3.44246"
                           zFract="0.17889857"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.66574"
                           xFract="0.22999441"
                           y3="2.05207"
                           yFract="0.28333631"
                           z3="3.67662"
                           zFract="0.19106745"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.22497"
                           xFract="0.99757626"
                           y3="1.82368"
                           yFract="0.25180172"
                           z3="5.40485"
                           zFract="0.28088051"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.9433"
                           xFract="0.26831806"
                           y3="0.39338"
                           yFract="0.05431532"
                           z3="5.3860"
                           zFract="0.27990091"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.05385"
                           xFract="0.97394914"
                           y3="0.02376"
                           yFract="0.00328062"
                           z3="7.02051"
                           zFract="0.36484351"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.66388"
                           xFract="0.22973759"
                           y3="1.72661"
                           yFract="0.23839893"
                           z3="7.23482"
                           zFract="0.37598082"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.21058"
                           xFract="0.99558938"
                           y3="3.62354"
                           yFract="0.50031453"
                           z3="3.56676"
                           zFract="0.18535822"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.92568"
                           xFract="0.26588521"
                           y3="5.24941"
                           yFract="0.72480395"
                           z3="3.50279"
                           zFract="0.18203381"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.20767"
                           xFract="0.99518759"
                           y3="5.61836"
                           yFract="0.77574613"
                           z3="5.11091"
                           zFract="0.26560497"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.8900"
                           xFract="0.26095875"
                           y3="3.4721"
                           yFract="0.47940469"
                           z3="5.5053"
                           zFract="0.28610072"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.44102"
                           xFract="0.06089314"
                           y3="3.71569"
                           yFract="0.513038"
                           z3="7.11268"
                           zFract="0.36963342"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.83434"
                           xFract="0.25327358"
                           y3="5.57412"
                           yFract="0.76963777"
                           z3="6.89264"
                           zFract="0.35819833"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.41485"
                           xFract="0.47149999"
                           y3="0.05924"
                           yFract="0.00817947"
                           z3="3.52099"
                           zFract="0.18297963"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.50262"
                           xFract="0.75976552"
                           y3="1.75466"
                           yFract="0.24227189"
                           z3="3.59424"
                           zFract="0.18678631"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.80434"
                           xFract="0.5252782"
                           y3="1.90442"
                           yFract="0.26294977"
                           z3="5.6360"
                           zFract="0.29289297"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.30176"
                           xFract="0.73203209"
                           y3="0.01812"
                           yFract="0.00250189"
                           z3="5.32315"
                           zFract="0.27663471"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.84947"
                           xFract="0.53150946"
                           y3="6.99103"
                           yFract="0.96527537"
                           z3="7.2191"
                           zFract="0.37516388"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.51998"
                           xFract="0.76216247"
                           y3="2.1416"
                           yFract="0.29569802"
                           z3="7.33299"
                           zFract="0.38108254"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.65346"
                           xFract="0.50444569"
                           y3="3.50681"
                           yFract="0.48419722"
                           z3="3.59087"
                           zFract="0.18661117"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.4123"
                           xFract="0.74729473"
                           y3="5.4676"
                           yFract="0.75493019"
                           z3="3.34439"
                           zFract="0.17380204"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.73368"
                           xFract="0.51552194"
                           y3="5.50868"
                           yFract="0.76060224"
                           z3="5.23551"
                           zFract="0.27208021"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.45354"
                           xFract="0.75298888"
                           y3="3.58192"
                           yFract="0.49456792"
                           z3="5.34409"
                           zFract="0.27772292"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.13759"
                           xFract="0.43321776"
                           y3="3.75858"
                           yFract="0.51895996"
                           z3="7.31248"
                           zFract="0.38001668"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.64474"
                           xFract="0.77938851"
                           y3="5.32975"
                           yFract="0.73589677"
                           z3="6.94317"
                           zFract="0.36082429"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3;s5;s6;s7;s8;s2s3;s11;s11s12;s2s3s6s11s12s13;s7;s13s14;s15;s6s10s16;s10s18;s18s19;s2s4;s21;s2s4s14s21s22;s5s21s22s23;s4s6s8s23s24;s5s7s15s23s24;s8s10s18s26;s5s7s9s25s26s27;s20;s7s9s27;s2s12s14s22s23;s31;s12s14s16s31s32;s15s22s23s26s31s32s33;s6s14s16s18s23s26s27s33s34;s15s17s33s34s35;s16s20s29s35s36;s7s15s26s27s30s35s37;s10s18s20s27;s17s29s37s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.189">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.19301"
                           xFract="0.99316343"
                           y3="0.15398"
                           yFract="0.02126054"
                           z3="3.44192"
                           zFract="0.17887051"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67648"
                           xFract="0.23147731"
                           y3="2.05994"
                           yFract="0.28442294"
                           z3="3.67601"
                           zFract="0.19103575"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.22117"
                           xFract="0.99705158"
                           y3="1.83623"
                           yFract="0.25353454"
                           z3="5.39383"
                           zFract="0.28030782"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.95722"
                           xFract="0.27024004"
                           y3="0.40162"
                           yFract="0.05545304"
                           z3="5.38734"
                           zFract="0.27997055"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.06029"
                           xFract="0.97483833"
                           y3="0.03158"
                           yFract="0.00436036"
                           z3="7.02026"
                           zFract="0.36483052"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.66117"
                           xFract="0.22936341"
                           y3="1.73491"
                           yFract="0.23954494"
                           z3="7.23974"
                           zFract="0.37623651"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.19217"
                           xFract="0.99304745"
                           y3="3.62445"
                           yFract="0.50044018"
                           z3="3.54091"
                           zFract="0.18401484"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.90683"
                           xFract="0.26328252"
                           y3="5.23754"
                           yFract="0.72316502"
                           z3="3.50686"
                           zFract="0.18224532"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.19998"
                           xFract="0.9941258"
                           y3="5.61437"
                           yFract="0.77519522"
                           z3="5.11055"
                           zFract="0.26558626"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.88366"
                           xFract="0.26008336"
                           y3="3.48802"
                           yFract="0.48160282"
                           z3="5.51923"
                           zFract="0.28682464"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.43156"
                           xFract="0.05958696"
                           y3="3.71798"
                           yFract="0.51335418"
                           z3="7.10375"
                           zFract="0.36916935"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.82241"
                           xFract="0.25162637"
                           y3="5.58947"
                           yFract="0.77175719"
                           z3="6.8797"
                           zFract="0.35752586"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.41344"
                           xFract="0.47130531"
                           y3="0.04455"
                           yFract="0.00615117"
                           z3="3.53416"
                           zFract="0.18366406"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.49996"
                           xFract="0.75939824"
                           y3="1.73389"
                           yFract="0.23940411"
                           z3="3.59567"
                           zFract="0.18686062"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.82429"
                           xFract="0.52803277"
                           y3="1.89544"
                           yFract="0.26170987"
                           z3="5.62668"
                           zFract="0.29240863"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.29817"
                           xFract="0.73153641"
                           y3="0.02165"
                           yFract="0.00298929"
                           z3="5.32627"
                           zFract="0.27679685"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.84554"
                           xFract="0.53096683"
                           y3="6.99156"
                           yFract="0.96534854"
                           z3="7.21396"
                           zFract="0.37489677"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.52476"
                           xFract="0.76282246"
                           y3="2.12071"
                           yFract="0.29281367"
                           z3="7.3170"
                           zFract="0.38025157"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.65061"
                           xFract="0.50405218"
                           y3="3.51832"
                           yFract="0.48578645"
                           z3="3.56554"
                           zFract="0.18529482"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.41489"
                           xFract="0.74765234"
                           y3="5.48894"
                           yFract="0.75787667"
                           z3="3.35787"
                           zFract="0.17450258"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.7303"
                           xFract="0.51505525"
                           y3="5.51583"
                           yFract="0.76158947"
                           z3="5.23069"
                           zFract="0.27182972"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.45433"
                           xFract="0.75309795"
                           y3="3.5832"
                           yFract="0.49474465"
                           z3="5.33825"
                           zFract="0.27741943"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.12492"
                           xFract="0.43146837"
                           y3="3.76317"
                           yFract="0.51959372"
                           z3="7.31988"
                           zFract="0.38040124"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.6456"
                           xFract="0.77950725"
                           y3="5.33652"
                           yFract="0.73683152"
                           z3="6.94215"
                           zFract="0.36077128"/>
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                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
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                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
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                     <bond atomRefs2="a12 a14" order="S"/>
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                     <bond atomRefs2="a15 a36" order="S"/>
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                     <bond atomRefs2="a17 a40" order="S"/>
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                     <bond atomRefs2="a18 a20" order="S"/>
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                     <bond atomRefs2="a19 a20" order="S"/>
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                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
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                     <bond atomRefs2="a23 a26" order="S"/>
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                     <bond atomRefs2="a23 a25" order="S"/>
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                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3;s5;s6;s7;s8;s2s3;s11;s11s12;s2s3s6s11s12s13;s7;s13s14;s15;s6s10s16;s10s18;s18s19;s2s4;s21;s2s4s14s21s22;s5s21s22s23;s4s6s8s23s24;s5s7s15s23s24s25;s8s18s26;s5s7s9s25s26s27;s20;s7s9s27;s2s12s14s22s23;s31;s12s14s16s31s32;s15s22s23s26s31s32s33;s6s14s16s18s23s26s27s33s34;s15s17s33s34s35;s16s20s29s35s36;s7s15s17s26s27s30s35s37;s10s18s20s27;s17s29s37s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.190">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.20044"
                           xFract="0.99418932"
                           y3="0.17045"
                           yFract="0.02353461"
                           z3="3.44273"
                           zFract="0.1789126"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.68823"
                           xFract="0.23309968"
                           y3="2.06609"
                           yFract="0.2852721"
                           z3="3.67417"
                           zFract="0.19094013"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.21667"
                           xFract="0.99643025"
                           y3="1.84865"
                           yFract="0.25524941"
                           z3="5.38338"
                           zFract="0.27976475"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.97036"
                           xFract="0.27205433"
                           y3="0.40744"
                           yFract="0.05625663"
                           z3="5.38865"
                           zFract="0.28003863"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.06712"
                           xFract="0.97578137"
                           y3="0.03937"
                           yFract="0.00543595"
                           z3="7.02032"
                           zFract="0.36483364"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.65918"
                           xFract="0.22908864"
                           y3="1.74243"
                           yFract="0.24058326"
                           z3="7.24563"
                           zFract="0.3765426"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.17375"
                           xFract="0.99050414"
                           y3="3.6260"
                           yFract="0.50065419"
                           z3="3.51602"
                           zFract="0.18272135"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.8876"
                           xFract="0.26062737"
                           y3="5.2271"
                           yFract="0.72172353"
                           z3="3.51212"
                           zFract="0.18251868"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.19315"
                           xFract="0.99318276"
                           y3="5.60991"
                           yFract="0.77457941"
                           z3="5.11053"
                           zFract="0.26558522"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.87815"
                           xFract="0.25932258"
                           y3="3.50438"
                           yFract="0.4838617"
                           z3="5.5293"
                           zFract="0.28734796"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.41908"
                           xFract="0.05786381"
                           y3="3.72071"
                           yFract="0.51373112"
                           z3="7.09671"
                           zFract="0.36880349"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.81006"
                           xFract="0.24992116"
                           y3="5.60655"
                           yFract="0.77411549"
                           z3="6.86679"
                           zFract="0.35685495"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.41329"
                           xFract="0.4712846"
                           y3="0.03051"
                           yFract="0.00421262"
                           z3="3.54734"
                           zFract="0.184349"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.49594"
                           xFract="0.75884319"
                           y3="1.71449"
                           yFract="0.23672548"
                           z3="3.59696"
                           zFract="0.18692766"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.84301"
                           xFract="0.5306175"
                           y3="1.88655"
                           yFract="0.2604824"
                           z3="5.61743"
                           zFract="0.29192792"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.29566"
                           xFract="0.73118984"
                           y3="0.0254"
                           yFract="0.00350706"
                           z3="5.32904"
                           zFract="0.2769408"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.8413"
                           xFract="0.5303814"
                           y3="6.99287"
                           yFract="0.96552942"
                           z3="7.20904"
                           zFract="0.37464108"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.52975"
                           xFract="0.76351145"
                           y3="2.1001"
                           yFract="0.28996797"
                           z3="7.30121"
                           zFract="0.37943099"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.64828"
                           xFract="0.50373047"
                           y3="3.52985"
                           yFract="0.48737843"
                           z3="3.54122"
                           zFract="0.18403095"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.41734"
                           xFract="0.74799062"
                           y3="5.50954"
                           yFract="0.76072099"
                           z3="3.37313"
                           zFract="0.17529561"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.72619"
                           xFract="0.51448777"
                           y3="5.52165"
                           yFract="0.76239306"
                           z3="5.22637"
                           zFract="0.27160522"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.45541"
                           xFract="0.75324707"
                           y3="3.58524"
                           yFract="0.49502632"
                           z3="5.3324"
                           zFract="0.27711541"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.11506"
                           xFract="0.43010696"
                           y3="3.76719"
                           yFract="0.52014878"
                           z3="7.32851"
                           zFract="0.38084973"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.64596"
                           xFract="0.77955696"
                           y3="5.34253"
                           yFract="0.73766135"
                           z3="6.94184"
                           zFract="0.36075517"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3;s5;s6;s7;s8;s2s3;s11;s11s12;s2s3s6s11s12s13;s7;s13s14;s15;s6s10s16;s10s18;s18s19;s2s4;s21;s2s4s14s21s22;s5s21s22s23;s4s6s8s23s24;s5s7s15s23s24s25;s8s18s26;s5s7s9s25s26s27;s20;s7s9s27;s2s12s14s22s23;s31;s12s14s16s31s32;s15s22s23s26s31s32s33;s6s14s16s18s23s26s27s33s34;s15s17s33s34s35;s16s20s29s35s36;s7s15s17s26s27s30s35s37;s10s18s20s27;s17s29s37s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.191">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.20909"
                           xFract="0.99538365"
                           y3="0.18495"
                           yFract="0.02553668"
                           z3="3.44492"
                           zFract="0.17902641"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.70079"
                           xFract="0.23483388"
                           y3="2.07064"
                           yFract="0.28590033"
                           z3="3.67126"
                           zFract="0.1907889"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.21167"
                           xFract="0.99573988"
                           y3="1.8608"
                           yFract="0.25692701"
                           z3="5.37357"
                           zFract="0.27925495"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.98253"
                           xFract="0.27373468"
                           y3="0.4110"
                           yFract="0.05674817"
                           z3="5.3900"
                           zFract="0.28010878"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.07428"
                           xFract="0.97676998"
                           y3="0.04708"
                           yFract="0.0065005"
                           z3="7.02063"
                           zFract="0.36484975"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.65786"
                           xFract="0.22890639"
                           y3="1.74913"
                           yFract="0.24150835"
                           z3="7.25234"
                           zFract="0.37689131"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.15554"
                           xFract="0.98798982"
                           y3="3.62805"
                           yFract="0.50093724"
                           z3="3.49235"
                           zFract="0.18149126"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.86818"
                           xFract="0.25794599"
                           y3="5.21818"
                           yFract="0.72049192"
                           z3="3.51846"
                           zFract="0.18284815"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.18723"
                           xFract="0.99236537"
                           y3="5.60504"
                           yFract="0.773907"
                           z3="5.11082"
                           zFract="0.26560029"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.87364"
                           xFract="0.25869987"
                           y3="3.52095"
                           yFract="0.48614958"
                           z3="5.53528"
                           zFract="0.28765873"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.40365"
                           xFract="0.05573333"
                           y3="3.72389"
                           yFract="0.5141702"
                           z3="7.09163"
                           zFract="0.36853949"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.79743"
                           xFract="0.24817729"
                           y3="5.62508"
                           yFract="0.77667399"
                           z3="6.85404"
                           zFract="0.35619236"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.41433"
                           xFract="0.47142819"
                           y3="0.01723"
                           yFract="0.002379"
                           z3="3.56022"
                           zFract="0.18501835"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.49051"
                           xFract="0.75809345"
                           y3="1.69674"
                           yFract="0.23427468"
                           z3="3.59805"
                           zFract="0.18698431"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.8602"
                           xFract="0.53299098"
                           y3="1.87801"
                           yFract="0.25930325"
                           z3="5.60824"
                           zFract="0.29145033"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.29434"
                           xFract="0.73100759"
                           y3="0.02924"
                           yFract="0.00403727"
                           z3="5.33152"
                           zFract="0.27706968"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.83674"
                           xFract="0.52975178"
                           y3="6.99493"
                           yFract="0.96581385"
                           z3="7.20442"
                           zFract="0.37440099"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.53497"
                           xFract="0.76423219"
                           y3="2.0799"
                           yFract="0.28717889"
                           z3="7.28576"
                           zFract="0.37862808"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.64655"
                           xFract="0.5034916"
                           y3="3.54134"
                           yFract="0.4889649"
                           z3="3.51821"
                           zFract="0.18283516"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.41961"
                           xFract="0.74830404"
                           y3="5.52923"
                           yFract="0.76343965"
                           z3="3.38987"
                           zFract="0.17616556"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.72138"
                           xFract="0.51382363"
                           y3="5.52602"
                           yFract="0.76299644"
                           z3="5.22263"
                           zFract="0.27141086"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.45672"
                           xFract="0.75342795"
                           y3="3.58808"
                           yFract="0.49541845"
                           z3="5.32655"
                           zFract="0.2768114"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.10793"
                           xFract="0.4291225"
                           y3="3.77075"
                           yFract="0.52064032"
                           z3="7.3383"
                           zFract="0.3813585"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.64581"
                           xFract="0.77953625"
                           y3="5.34779"
                           yFract="0.73838761"
                           z3="6.94222"
                           zFract="0.36077492"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3;s5;s6;s7;s8;s2s3;s11;s11s12;s2s3s6s11s12s13;s7;s13s14;s15;s6s10s16;s10s18;s18s19;s2s4;s21;s2s4s6s14s21s22;s5s21s22s23;s4s6s8s23s24;s5s7s15s23s24s25;s8s18s26;s7s9s25s26s27;s20;s7s9s27;s2s12s14s22s23;s31;s12s14s16s31s32;s15s22s23s26s31s32s33;s6s14s16s18s23s26s27s33s34;s15s17s33s34s35;s16s20s29s35s36;s7s15s17s26s27s30s35s37;s10s18s20s27;s17s29s37s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.192">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.21894"
                           xFract="0.99674368"
                           y3="0.19732"
                           yFract="0.02724465"
                           z3="3.4485"
                           zFract="0.17921246"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.71399"
                           xFract="0.23665645"
                           y3="2.07372"
                           yFract="0.2863256"
                           z3="3.66745"
                           zFract="0.1905909"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.20639"
                           xFract="0.99501086"
                           y3="1.87259"
                           yFract="0.25855489"
                           z3="5.36443"
                           zFract="0.27877996"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.99356"
                           xFract="0.27525763"
                           y3="0.41251"
                           yFract="0.05695666"
                           z3="5.39144"
                           zFract="0.28018362"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.08169"
                           xFract="0.9777931"
                           y3="0.05465"
                           yFract="0.00754571"
                           z3="7.02113"
                           zFract="0.36487573"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.65718"
                           xFract="0.2288125"
                           y3="1.75503"
                           yFract="0.24232298"
                           z3="7.25972"
                           zFract="0.37727483"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.13774"
                           xFract="0.98553212"
                           y3="3.63046"
                           yFract="0.50127"
                           z3="3.47012"
                           zFract="0.18033601"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.84877"
                           xFract="0.25526598"
                           y3="5.21081"
                           yFract="0.71947432"
                           z3="3.5258"
                           zFract="0.1832296"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.1822"
                           xFract="0.99167086"
                           y3="5.59983"
                           yFract="0.77318763"
                           z3="5.11141"
                           zFract="0.26563095"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.8702"
                           xFract="0.2582249"
                           y3="3.53751"
                           yFract="0.48843608"
                           z3="5.5372"
                           zFract="0.28775851"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.38545"
                           xFract="0.0532204"
                           y3="3.7275"
                           yFract="0.51466864"
                           z3="7.0885"
                           zFract="0.36837683"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.78462"
                           xFract="0.24640857"
                           y3="5.64472"
                           yFract="0.77938575"
                           z3="6.84156"
                           zFract="0.35554379"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.41647"
                           xFract="0.47172367"
                           y3="0.00483"
                           yFract="0.00066689"
                           z3="3.57251"
                           zFract="0.18565704"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.48364"
                           xFract="0.75714488"
                           y3="1.68082"
                           yFract="0.23207655"
                           z3="3.59886"
                           zFract="0.1870264"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.8756"
                           xFract="0.53511732"
                           y3="1.87003"
                           yFract="0.25820142"
                           z3="5.59916"
                           zFract="0.29097846"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.29431"
                           xFract="0.73100345"
                           y3="0.03302"
                           yFract="0.00455918"
                           z3="5.33378"
                           zFract="0.27718713"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.8319"
                           xFract="0.52908351"
                           y3="6.99771"
                           yFract="0.9661977"
                           z3="7.20014"
                           zFract="0.37417856"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.54039"
                           xFract="0.76498055"
                           y3="2.06018"
                           yFract="0.28445608"
                           z3="7.27076"
                           zFract="0.37784856"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.64547"
                           xFract="0.50334248"
                           y3="3.55272"
                           yFract="0.49053617"
                           z3="3.49675"
                           zFract="0.18171992"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.42166"
                           xFract="0.74858709"
                           y3="5.54783"
                           yFract="0.76600782"
                           z3="3.4078"
                           zFract="0.17709735"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.71591"
                           xFract="0.51306837"
                           y3="5.52885"
                           yFract="0.76338718"
                           z3="5.21956"
                           zFract="0.27125132"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.45818"
                           xFract="0.75362954"
                           y3="3.59172"
                           yFract="0.49592104"
                           z3="5.32073"
                           zFract="0.27650894"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.10341"
                           xFract="0.42849841"
                           y3="3.77394"
                           yFract="0.52108077"
                           z3="7.34913"
                           zFract="0.38192131"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.64516"
                           xFract="0.7794465"
                           y3="5.3523"
                           yFract="0.73901032"
                           z3="6.94326"
                           zFract="0.36082896"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3;s5;s6;s7;s8;s2s3;s11;s11s12;s2s3s6s11s12s13;s7;s13s14;s15;s6s10s16;s10s18;s18s19;s2s4;s21;s2s4s6s14s21s22;s5s21s22s23;s4s6s8s23s24;s5s7s15s23s24s25;s8s18s26;s7s9s25s26s27;s20;s7s9s27;s2s12s14s22s23;s31;s12s14s16s31s32;s15s22s23s26s31s32s33;s6s14s16s23s26s33s34;s15s17s33s34s35;s16s20s29s35s36;s7s15s17s26s27s30s35s37;s10s18s20;s17s29s37s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.193">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.22996"
                           xFract="0.99826525"
                           y3="0.20746"
                           yFract="0.02864471"
                           z3="3.45342"
                           zFract="0.17946814"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.72766"
                           xFract="0.23854391"
                           y3="2.07544"
                           yFract="0.28656308"
                           z3="3.6629"
                           zFract="0.19035445"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.20102"
                           xFract="0.9942694"
                           y3="1.88395"
                           yFract="0.2601234"
                           z3="5.35598"
                           zFract="0.27834082"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="2.00332"
                           xFract="0.27660523"
                           y3="0.4122"
                           yFract="0.05691386"
                           z3="5.39302"
                           zFract="0.28026573"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.08932"
                           xFract="0.9788466"
                           y3="0.06203"
                           yFract="0.00856469"
                           z3="7.02176"
                           zFract="0.36490847"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.6571"
                           xFract="0.22880145"
                           y3="1.7602"
                           yFract="0.24303682"
                           z3="7.26761"
                           zFract="0.37768486"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.12056"
                           xFract="0.98316001"
                           y3="3.63308"
                           yFract="0.50163175"
                           z3="3.44955"
                           zFract="0.17926702"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.82952"
                           xFract="0.25260807"
                           y3="5.20502"
                           yFract="0.71867487"
                           z3="3.53401"
                           zFract="0.18365626"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.17807"
                           xFract="0.99110062"
                           y3="5.59436"
                           yFract="0.77243237"
                           z3="5.11229"
                           zFract="0.26567669"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.86784"
                           xFract="0.25789904"
                           y3="3.55391"
                           yFract="0.49070048"
                           z3="5.53525"
                           zFract="0.28765717"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.36477"
                           xFract="0.05036504"
                           y3="3.73151"
                           yFract="0.51522232"
                           z3="7.0872"
                           zFract="0.36830927"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.77176"
                           xFract="0.24463295"
                           y3="5.66513"
                           yFract="0.78220383"
                           z3="6.82949"
                           zFract="0.35491654"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.4196"
                           xFract="0.47215584"
                           y3="7.23593"
                           yFract="0.99908954"
                           z3="3.58397"
                           zFract="0.18625259"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.47536"
                           xFract="0.75600164"
                           y3="1.66689"
                           yFract="0.23015319"
                           z3="3.59936"
                           zFract="0.18705238"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.88902"
                           xFract="0.53697026"
                           y3="1.86282"
                           yFract="0.25720591"
                           z3="5.59018"
                           zFract="0.29051179"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.29564"
                           xFract="0.73118708"
                           y3="0.03658"
                           yFract="0.00505073"
                           z3="5.33589"
                           zFract="0.27729678"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.82679"
                           xFract="0.52837795"
                           y3="7.00118"
                           yFract="0.96667681"
                           z3="7.19624"
                           zFract="0.37397589"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.54599"
                           xFract="0.76575376"
                           y3="2.04103"
                           yFract="0.28181198"
                           z3="7.25631"
                           zFract="0.37709762"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.64507"
                           xFract="0.50328725"
                           y3="3.56397"
                           yFract="0.4920895"
                           z3="3.47702"
                           zFract="0.18069459"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.42349"
                           xFract="0.74883977"
                           y3="5.56524"
                           yFract="0.76841168"
                           z3="3.42661"
                           zFract="0.17807487"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.70983"
                           xFract="0.51222889"
                           y3="5.53009"
                           yFract="0.76355839"
                           z3="5.21723"
                           zFract="0.27113023"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.45973"
                           xFract="0.75384355"
                           y3="3.59617"
                           yFract="0.49653546"
                           z3="5.31495"
                           zFract="0.27620857"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.1013"
                           xFract="0.42820707"
                           y3="3.77686"
                           yFract="0.52148395"
                           z3="7.36082"
                           zFract="0.38252882"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.64398"
                           xFract="0.77928358"
                           y3="5.35611"
                           yFract="0.73953638"
                           z3="6.94494"
                           zFract="0.36091627"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a37" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3;s5;s6;s7;s8;s2s3;s11;s11s12;s2s3s6s11s12s13;s7;s13s14;s15;s6s10s16;s10s18;s18s19;s2s4;s21;s2s4s6s14s21s22;s5s21s22s23;s16;s5s7s15s23s24;s8s18s26;s7s9s26s27;s20;s7s9s27;s2s12s14s22s23;s31;s12s14s16s25s31s32;s15s22s23s26s31s32s33;s6s14s16s23s26s33s34;s15s17s25s33s34s35;s16s20s25s29s35s36;s7s15s17s26s27s30s35s37;s10s18s20;s17s29s37s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.194">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.24206"
                           xFract="0.99993593"
                           y3="0.21536"
                           yFract="0.02973549"
                           z3="3.45965"
                           zFract="0.1797919"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.74163"
                           xFract="0.2404728"
                           y3="2.07591"
                           yFract="0.28662798"
                           z3="3.65778"
                           zFract="0.19008837"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.19575"
                           xFract="0.99354175"
                           y3="1.89483"
                           yFract="0.26162564"
                           z3="5.34822"
                           zFract="0.27793755"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="2.01169"
                           xFract="0.2777609"
                           y3="0.4103"
                           yFract="0.05665152"
                           z3="5.39476"
                           zFract="0.28035615"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.09709"
                           xFract="0.97991943"
                           y3="0.06919"
                           yFract="0.0095533"
                           z3="7.02248"
                           zFract="0.36494589"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.65757"
                           xFract="0.22886635"
                           y3="1.76471"
                           yFract="0.24365953"
                           z3="7.27584"
                           zFract="0.37811256"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.1042"
                           xFract="0.98090113"
                           y3="3.63579"
                           yFract="0.50200593"
                           z3="3.43084"
                           zFract="0.1782947"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.8106"
                           xFract="0.24999572"
                           y3="5.20079"
                           yFract="0.71809082"
                           z3="3.54296"
                           zFract="0.18412138"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.1748"
                           xFract="0.99064912"
                           y3="5.58868"
                           yFract="0.77164812"
                           z3="5.11348"
                           zFract="0.26573853"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.86652"
                           xFract="0.25771678"
                           y3="3.57004"
                           yFract="0.4929276"
                           z3="5.52981"
                           zFract="0.28737446"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.34197"
                           xFract="0.04721696"
                           y3="3.73588"
                           yFract="0.5158257"
                           z3="7.08755"
                           zFract="0.36832746"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.75895"
                           xFract="0.24286423"
                           y3="5.68596"
                           yFract="0.7850799"
                           z3="6.81795"
                           zFract="0.35431682"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.42362"
                           xFract="0.47271089"
                           y3="7.22555"
                           yFract="0.99765634"
                           z3="3.59435"
                           zFract="0.18679202"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.46577"
                           xFract="0.75467751"
                           y3="1.65501"
                           yFract="0.22851288"
                           z3="3.59947"
                           zFract="0.1870581"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.9003"
                           xFract="0.53852773"
                           y3="1.85654"
                           yFract="0.25633881"
                           z3="5.58133"
                           zFract="0.29005187"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.29836"
                           xFract="0.73156264"
                           y3="0.03977"
                           yFract="0.00549118"
                           z3="5.33796"
                           zFract="0.27740436"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.82143"
                           xFract="0.52763788"
                           y3="7.00529"
                           yFract="0.96724429"
                           z3="7.19276"
                           zFract="0.37379504"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.55175"
                           xFract="0.76654906"
                           y3="2.02253"
                           yFract="0.27925762"
                           z3="7.24251"
                           zFract="0.37638046"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.64538"
                           xFract="0.50333005"
                           y3="3.57505"
                           yFract="0.49361935"
                           z3="3.45917"
                           zFract="0.17976696"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.42507"
                           xFract="0.74905793"
                           y3="5.58137"
                           yFract="0.7706388"
                           z3="3.44601"
                           zFract="0.17908306"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.70317"
                           xFract="0.51130932"
                           y3="5.52971"
                           yFract="0.76350593"
                           z3="5.21573"
                           zFract="0.27105228"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.46129"
                           xFract="0.75405894"
                           y3="3.60142"
                           yFract="0.49726035"
                           z3="5.30925"
                           zFract="0.27591235"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.10136"
                           xFract="0.42821536"
                           y3="3.77961"
                           yFract="0.52186365"
                           z3="7.37317"
                           zFract="0.38317063"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.64227"
                           xFract="0.77904747"
                           y3="5.35928"
                           yFract="0.73997408"
                           z3="6.9472"
                           zFract="0.36103372"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a37" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3;s5;s6;s7;s8;s2s3;s11;s11s12;s2s3s6s11s12s13;s7;s13s14;s15;s6s10s16;s10s18;s18s19;s2s4;s21;s2s4s6s14s21s22;s5s21s22s23;s16;s5s7s15s23s24;s8s18s26;s7s9s26s27;s20;s7s9s27;s2s12s14s22s23;s31;s12s14s16s25s31s32;s15s22s23s26s31s32s33;s6s14s16s23s26s33s34;s15s17s25s33s34s35;s16s20s25s29s35s36;s7s15s17s26s27s30s35s37;s10s18s20;s17s29s37s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.195">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01262"
                           xFract="0.00174249"
                           y3="0.22105"
                           yFract="0.03052113"
                           z3="3.4671"
                           zFract="0.18017907"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.75579"
                           xFract="0.24242792"
                           y3="2.07522"
                           yFract="0.28653271"
                           z3="3.65221"
                           zFract="0.18979891"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.19075"
                           xFract="0.99285139"
                           y3="1.9052"
                           yFract="0.26305746"
                           z3="5.34113"
                           zFract="0.2775691"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="2.0186"
                           xFract="0.27871499"
                           y3="0.40708"
                           yFract="0.05620692"
                           z3="5.39669"
                           zFract="0.28045645"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.10497"
                           xFract="0.98100745"
                           y3="0.07609"
                           yFract="0.01050601"
                           z3="7.02323"
                           zFract="0.36498486"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.65854"
                           xFract="0.22900028"
                           y3="1.76866"
                           yFract="0.24420492"
                           z3="7.28426"
                           zFract="0.37855013"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.08882"
                           xFract="0.97877756"
                           y3="3.63846"
                           yFract="0.50237459"
                           z3="3.41414"
                           zFract="0.17742683"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.79215"
                           xFract="0.24744827"
                           y3="5.1981"
                           yFract="0.7177194"
                           z3="3.55252"
                           zFract="0.18461819"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.17238"
                           xFract="0.99031498"
                           y3="5.58281"
                           yFract="0.77083763"
                           z3="5.11501"
                           zFract="0.26581804"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.86615"
                           xFract="0.2576657"
                           y3="3.5858"
                           yFract="0.49510364"
                           z3="5.52134"
                           zFract="0.28693429"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.31746"
                           xFract="0.04383279"
                           y3="3.74052"
                           yFract="0.51646636"
                           z3="7.0893"
                           zFract="0.3684184"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.74628"
                           xFract="0.24111484"
                           y3="5.70687"
                           yFract="0.78796701"
                           z3="6.80705"
                           zFract="0.35375037"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.42842"
                           xFract="0.47337365"
                           y3="7.21628"
                           yFract="0.9963764"
                           z3="3.6035"
                           zFract="0.18726753"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.45499"
                           xFract="0.75318908"
                           y3="1.64522"
                           yFract="0.22716114"
                           z3="3.59915"
                           zFract="0.18704147"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.90931"
                           xFract="0.53977177"
                           y3="1.85133"
                           yFract="0.25561945"
                           z3="5.57261"
                           zFract="0.2895987"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.30249"
                           xFract="0.73213289"
                           y3="0.04247"
                           yFract="0.00586398"
                           z3="5.34005"
                           zFract="0.27751297"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.81586"
                           xFract="0.52686881"
                           y3="7.0100"
                           yFract="0.96789462"
                           z3="7.1897"
                           zFract="0.37363602"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.55762"
                           xFract="0.76735956"
                           y3="2.00472"
                           yFract="0.27679853"
                           z3="7.22942"
                           zFract="0.37570019"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.64638"
                           xFract="0.50346813"
                           y3="3.58596"
                           yFract="0.49512573"
                           z3="3.44331"
                           zFract="0.17894274"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.4264"
                           xFract="0.74924156"
                           y3="5.59618"
                           yFract="0.77268367"
                           z3="3.46573"
                           zFract="0.18010787"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.69602"
                           xFract="0.51032209"
                           y3="5.52772"
                           yFract="0.76323116"
                           z3="5.21513"
                           zFract="0.2710211"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.46279"
                           xFract="0.75426605"
                           y3="3.60742"
                           yFract="0.49808879"
                           z3="5.30364"
                           zFract="0.27562081"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.10333"
                           xFract="0.42848736"
                           y3="3.78228"
                           yFract="0.5222323"
                           z3="7.38594"
                           zFract="0.38383426"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.64001"
                           xFract="0.77873542"
                           y3="5.36188"
                           yFract="0.74033307"
                           z3="6.95003"
                           zFract="0.36118079"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a37" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s5;;s6;s7;s8;s2s3;s11;s11s12;s2s3s6s11s12s13;s7;s13s14;s15;s6s10s16;s10s18;s18s19;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s16;s7s15s23s24;s8s18s26;s7s9s26s27;s20;s7s9s27;s2s12s14s22s23;s31;s12s14s16s25s31s32;s15s22s23s26s31s32s33;s6s14s16s23s26s33s34;s15s17s25s33s34s35;s16s18s20s25s29s35s36;s7s15s17s26s27s30s35s37;s10s18s20;s17s29s37s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.196">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02654"
                           xFract="0.00366447"
                           y3="0.22462"
                           yFract="0.03101405"
                           z3="3.47569"
                           zFract="0.18062547"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.76999"
                           xFract="0.24438856"
                           y3="2.07346"
                           yFract="0.2862897"
                           z3="3.64632"
                           zFract="0.18949281"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.18615"
                           xFract="0.99221625"
                           y3="1.91504"
                           yFract="0.26441611"
                           z3="5.33467"
                           zFract="0.27723338"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="2.0240"
                           xFract="0.27946059"
                           y3="0.40276"
                           yFract="0.05561045"
                           z3="5.39879"
                           zFract="0.28056558"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.11289"
                           xFract="0.98210099"
                           y3="0.08269"
                           yFract="0.01141729"
                           z3="7.02401"
                           zFract="0.3650254"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.65996"
                           xFract="0.22919634"
                           y3="1.77215"
                           yFract="0.2446868"
                           z3="7.29272"
                           zFract="0.37898978"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.07456"
                           xFract="0.97680864"
                           y3="3.6410"
                           yFract="0.50272529"
                           z3="3.39959"
                           zFract="0.17667069"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.77431"
                           xFract="0.24498504"
                           y3="5.19692"
                           yFract="0.71755648"
                           z3="3.56251"
                           zFract="0.18513736"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.17074"
                           xFract="0.99008854"
                           y3="5.5768"
                           yFract="0.7700078"
                           z3="5.11691"
                           zFract="0.26591678"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.86659"
                           xFract="0.25772645"
                           y3="3.60112"
                           yFract="0.49721893"
                           z3="5.51038"
                           zFract="0.28636472"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.29168"
                           xFract="0.04027325"
                           y3="3.74536"
                           yFract="0.51713463"
                           z3="7.09217"
                           zFract="0.36856755"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.73384"
                           xFract="0.2393972"
                           y3="5.7275"
                           yFract="0.79081547"
                           z3="6.79692"
                           zFract="0.35322393"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.43392"
                           xFract="0.47413305"
                           y3="7.20813"
                           yFract="0.9952511"
                           z3="3.61126"
                           zFract="0.18767081"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.44317"
                           xFract="0.75155705"
                           y3="1.63747"
                           yFract="0.22609107"
                           z3="3.59835"
                           zFract="0.1869999"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.91599"
                           xFract="0.5406941"
                           y3="1.84729"
                           yFract="0.25506163"
                           z3="5.56404"
                           zFract="0.28915334"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.3080"
                           xFract="0.73289367"
                           y3="0.04456"
                           yFract="0.00615255"
                           z3="5.34226"
                           zFract="0.27762782"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.81011"
                           xFract="0.52607489"
                           y3="7.01527"
                           yFract="0.96862226"
                           z3="7.18706"
                           zFract="0.37349882"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.56357"
                           xFract="0.76818109"
                           y3="1.98766"
                           yFract="0.274443"
                           z3="7.2171"
                           zFract="0.37505995"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.64806"
                           xFract="0.50370009"
                           y3="3.59667"
                           yFract="0.4966045"
                           z3="3.42953"
                           zFract="0.17822662"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.42746"
                           xFract="0.74938792"
                           y3="5.60964"
                           yFract="0.77454213"
                           z3="3.4855"
                           zFract="0.18113528"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.68841"
                           xFract="0.50927135"
                           y3="5.52414"
                           yFract="0.76273686"
                           z3="5.2155"
                           zFract="0.27104033"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.46417"
                           xFract="0.7544566"
                           y3="3.61415"
                           yFract="0.49901802"
                           z3="5.29816"
                           zFract="0.27533602"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.10693"
                           xFract="0.42898443"
                           y3="3.78494"
                           yFract="0.52259958"
                           z3="7.3989"
                           zFract="0.38450777"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.63721"
                           xFract="0.77834882"
                           y3="5.36399"
                           yFract="0.7406244"
                           z3="6.95338"
                           zFract="0.36135488"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a37" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s5;;s6;s7;s8;s2s3;s11;s11s12;s2s3s6s11s12s13;s7;s13s14;s15;s6s10s16;s10s18;s18s19;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s16;s7s15s23s24;s8s26;s7s9s26s27;s20;s7s9s27;s2s12s14s22s23;s31;s12s14s16s25s31s32;s15s22s23s26s31s32s33;s6s14s16s23s26s33s34;s15s17s25s33s34s35;s16s18s20s25s29s35s36;s7s15s17s26s27s30s35s37;s10s18s20;s17s29s37s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.197">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04115"
                           xFract="0.00568172"
                           y3="0.22619"
                           yFract="0.03123083"
                           z3="3.48535"
                           zFract="0.18112749"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.78413"
                           xFract="0.24634092"
                           y3="2.07071"
                           yFract="0.28590999"
                           z3="3.64024"
                           zFract="0.18917685"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.18209"
                           xFract="0.99165567"
                           y3="1.92435"
                           yFract="0.26570157"
                           z3="5.32879"
                           zFract="0.27692781"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="2.02788"
                           xFract="0.27999631"
                           y3="0.39761"
                           yFract="0.05489937"
                           z3="5.40102"
                           zFract="0.28068147"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.12081"
                           xFract="0.98319453"
                           y3="0.08899"
                           yFract="0.01228715"
                           z3="7.02478"
                           zFract="0.36506541"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.6618"
                           xFract="0.2294504"
                           y3="1.77529"
                           yFract="0.24512035"
                           z3="7.3011"
                           zFract="0.37942528"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.06156"
                           xFract="0.97501368"
                           y3="3.64333"
                           yFract="0.503047"
                           z3="3.38728"
                           zFract="0.17603096"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.75719"
                           xFract="0.24262122"
                           y3="5.1972"
                           yFract="0.71759514"
                           z3="3.57278"
                           zFract="0.18567107"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.16985"
                           xFract="0.98996565"
                           y3="5.57068"
                           yFract="0.76916279"
                           z3="5.11923"
                           zFract="0.26603735"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.86772"
                           xFract="0.25788247"
                           y3="3.61596"
                           yFract="0.49926793"
                           z3="5.4975"
                           zFract="0.28569537"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.26502"
                           xFract="0.03659222"
                           y3="3.75031"
                           yFract="0.5178181"
                           z3="7.0959"
                           zFract="0.3687614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.72173"
                           xFract="0.23772514"
                           y3="5.74753"
                           yFract="0.79358108"
                           z3="6.78765"
                           zFract="0.35274219"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.43999"
                           xFract="0.47497116"
                           y3="7.20113"
                           yFract="0.99428459"
                           z3="3.61757"
                           zFract="0.18799873"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.43051"
                           xFract="0.74980904"
                           y3="1.63172"
                           yFract="0.22529715"
                           z3="3.59704"
                           zFract="0.18693182"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.92031"
                           xFract="0.54129058"
                           y3="1.8445"
                           yFract="0.25467641"
                           z3="5.55564"
                           zFract="0.2887168"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.31485"
                           xFract="0.73383947"
                           y3="0.04596"
                           yFract="0.00634585"
                           z3="5.34467"
                           zFract="0.27775306"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.80422"
                           xFract="0.52526164"
                           y3="7.02106"
                           yFract="0.96942171"
                           z3="7.18484"
                           zFract="0.37338345"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.56954"
                           xFract="0.76900539"
                           y3="1.97139"
                           yFract="0.27219654"
                           z3="7.20558"
                           zFract="0.37446127"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.65036"
                           xFract="0.50401766"
                           y3="3.60718"
                           yFract="0.49805565"
                           z3="3.41788"
                           zFract="0.17762119"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.42826"
                           xFract="0.74949838"
                           y3="5.62173"
                           yFract="0.77621144"
                           z3="3.50507"
                           zFract="0.1821523"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.68042"
                           xFract="0.50816815"
                           y3="5.51902"
                           yFract="0.76202992"
                           z3="5.21687"
                           zFract="0.27111152"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.46536"
                           xFract="0.7546209"
                           y3="3.62152"
                           yFract="0.50003562"
                           z3="5.29283"
                           zFract="0.27505903"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.11193"
                           xFract="0.42967479"
                           y3="3.78765"
                           yFract="0.52297376"
                           z3="7.41183"
                           zFract="0.38517972"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.63383"
                           xFract="0.77788213"
                           y3="5.36571"
                           yFract="0.74086189"
                           z3="6.95723"
                           zFract="0.36155496"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a37" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s5;;s6;s7;s8;s2s3;s11;s11s12;s2s3s6s11s12s13;s7;s13s14;s15;s6s10s16;s10s18;s18s19;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s16;s7s15s23s24;s8s26;s7s9s26s27;s20;s7s9s27s28;s2s12s14s22s23;s31;s12s14s16s25s31s32;s15s22s23s26s31s32s33;s6s14s16s23s26s33s34;s15s17s25s33s34s35;s16s18s20s25s29s35s36;s7s15s17s26s27s30s35s36s37;s10s18s20;s17s29s37s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.198">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0563"
                           xFract="0.00777353"
                           y3="0.22592"
                           yFract="0.03119355"
                           z3="3.49596"
                           zFract="0.18167887"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.79814"
                           xFract="0.24827533"
                           y3="2.06703"
                           yFract="0.28540188"
                           z3="3.63405"
                           zFract="0.18885516"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.17868"
                           xFract="0.99118484"
                           y3="1.93314"
                           yFract="0.26691524"
                           z3="5.32344"
                           zFract="0.27664978"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="2.03026"
                           xFract="0.28032493"
                           y3="0.39185"
                           yFract="0.05410407"
                           z3="5.40332"
                           zFract="0.280801"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.12868"
                           xFract="0.98428117"
                           y3="0.09495"
                           yFract="0.01311007"
                           z3="7.02553"
                           zFract="0.36510439"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.66401"
                           xFract="0.22975554"
                           y3="1.77821"
                           yFract="0.24552352"
                           z3="7.30927"
                           zFract="0.37984986"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.04993"
                           xFract="0.97340789"
                           y3="3.64537"
                           yFract="0.50332867"
                           z3="3.37729"
                           zFract="0.1755118"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.7409"
                           xFract="0.240372"
                           y3="5.1989"
                           yFract="0.71782986"
                           z3="3.58315"
                           zFract="0.18620998"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.16964"
                           xFract="0.98993666"
                           y3="5.56444"
                           yFract="0.76830122"
                           z3="5.12203"
                           zFract="0.26618286"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.86938"
                           xFract="0.25811167"
                           y3="3.63024"
                           yFract="0.50123962"
                           z3="5.48322"
                           zFract="0.28495326"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.23788"
                           xFract="0.0328449"
                           y3="3.75529"
                           yFract="0.5185057"
                           z3="7.10024"
                           zFract="0.36898694"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.71003"
                           xFract="0.23610968"
                           y3="5.76667"
                           yFract="0.7962238"
                           z3="6.77937"
                           zFract="0.35231189"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.44656"
                           xFract="0.4758783"
                           y3="7.19526"
                           yFract="0.9934741"
                           z3="3.62237"
                           zFract="0.18824817"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.4172"
                           xFract="0.74797129"
                           y3="1.62787"
                           yFract="0.22476557"
                           z3="3.59521"
                           zFract="0.18683672"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.92228"
                           xFract="0.54156258"
                           y3="1.8430"
                           yFract="0.2544693"
                           z3="5.54744"
                           zFract="0.28829066"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.32297"
                           xFract="0.73496063"
                           y3="0.04666"
                           yFract="0.00644251"
                           z3="5.34733"
                           zFract="0.2778913"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.79821"
                           xFract="0.52443181"
                           y3="7.02735"
                           yFract="0.97029019"
                           z3="7.18302"
                           zFract="0.37328887"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.57548"
                           xFract="0.76982555"
                           y3="1.95594"
                           yFract="0.27006331"
                           z3="7.19488"
                           zFract="0.37390521"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.65324"
                           xFract="0.50441531"
                           y3="3.61749"
                           yFract="0.49947919"
                           z3="3.40839"
                           zFract="0.17712801"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.42881"
                           xFract="0.74957432"
                           y3="5.63247"
                           yFract="0.77769435"
                           z3="3.52421"
                           zFract="0.18314697"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.67211"
                           xFract="0.50702076"
                           y3="5.51246"
                           yFract="0.76112416"
                           z3="5.21927"
                           zFract="0.27123625"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.46631"
                           xFract="0.75475207"
                           y3="3.62948"
                           yFract="0.50113469"
                           z3="5.28769"
                           zFract="0.27479191"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.11807"
                           xFract="0.43052256"
                           y3="3.79046"
                           yFract="0.52336175"
                           z3="7.42449"
                           zFract="0.38583764"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.62986"
                           xFract="0.77733398"
                           y3="5.36712"
                           yFract="0.74105657"
                           z3="6.96155"
                           zFract="0.36177946"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a25 a37" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s5;;s6;s7;s8;s2s3;s11;s11s12;s2s3s6s11s12s13;s7;s13s14;s15;s6s10s16;s10s18;s18s19;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s16;s7s15s23s24;s8s26;s7s9s26s27;s20;s7s9s27s28;s2s12s14s22s23;s31;s12s14s16s25s31s32;s15s22s23s26s31s32s33;s6s14s16s23s26s33s34;s15s17s25s33s34s35;s16s18s20s25s29s35s36;s7s15s17s26s27s30s35s36s37;s10s18s20;s17s29s37s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.199">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07182"
                           xFract="0.00991643"
                           y3="0.22398"
                           yFract="0.03092568"
                           z3="3.50742"
                           zFract="0.18227443"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.81195"
                           xFract="0.25018212"
                           y3="2.06246"
                           yFract="0.28477089"
                           z3="3.62787"
                           zFract="0.188534"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.17599"
                           xFract="0.99081342"
                           y3="1.94142"
                           yFract="0.26805848"
                           z3="5.31857"
                           zFract="0.27639669"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="2.03117"
                           xFract="0.28045057"
                           y3="0.3857"
                           yFract="0.05325491"
                           z3="5.40562"
                           zFract="0.28092053"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.13644"
                           xFract="0.98535262"
                           y3="0.10057"
                           yFract="0.01388604"
                           z3="7.02627"
                           zFract="0.36514285"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.66657"
                           xFract="0.23010901"
                           y3="1.7810"
                           yFract="0.24590875"
                           z3="7.31716"
                           zFract="0.38025989"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.03978"
                           xFract="0.97200644"
                           y3="3.64707"
                           yFract="0.5035634"
                           z3="3.36968"
                           zFract="0.17511632"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.72552"
                           xFract="0.23824843"
                           y3="5.20198"
                           yFract="0.71825513"
                           z3="3.59343"
                           zFract="0.18674421"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.17003"
                           xFract="0.98999051"
                           y3="5.55811"
                           yFract="0.76742721"
                           z3="5.12537"
                           zFract="0.26635643"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.87146"
                           xFract="0.25839887"
                           y3="3.64391"
                           yFract="0.50312709"
                           z3="5.46804"
                           zFract="0.28416439"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.21062"
                           xFract="0.02908102"
                           y3="3.76022"
                           yFract="0.51918641"
                           z3="7.10498"
                           zFract="0.36923327"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.6988"
                           xFract="0.23455911"
                           y3="5.78464"
                           yFract="0.79870498"
                           z3="6.77217"
                           zFract="0.35193772"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.45353"
                           xFract="0.47684067"
                           y3="7.19051"
                           yFract="0.99281825"
                           z3="3.62567"
                           zFract="0.18841967"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.40345"
                           xFract="0.74607278"
                           y3="1.62583"
                           yFract="0.2244839"
                           z3="3.59284"
                           zFract="0.18671355"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.92195"
                           xFract="0.54151702"
                           y3="1.8428"
                           yFract="0.25444168"
                           z3="5.53943"
                           zFract="0.2878744"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.33225"
                           xFract="0.73624195"
                           y3="0.04665"
                           yFract="0.00644112"
                           z3="5.35031"
                           zFract="0.27804616"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.79213"
                           xFract="0.52359233"
                           y3="7.03412"
                           yFract="0.97122495"
                           z3="7.18157"
                           zFract="0.37321351"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.5813"
                           xFract="0.77062913"
                           y3="1.94135"
                           yFract="0.26804882"
                           z3="7.18501"
                           zFract="0.37339228"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.65663"
                           xFract="0.50488338"
                           y3="3.62757"
                           yFract="0.50087097"
                           z3="3.40106"
                           zFract="0.17674708"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.4291"
                           xFract="0.74961436"
                           y3="5.64186"
                           yFract="0.77899086"
                           z3="3.54274"
                           zFract="0.18410994"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.66355"
                           xFract="0.50583885"
                           y3="5.50455"
                           yFract="0.760032"
                           z3="5.22274"
                           zFract="0.27141658"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.46696"
                           xFract="0.75484182"
                           y3="3.63795"
                           yFract="0.50230417"
                           z3="5.28277"
                           zFract="0.27453623"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.12518"
                           xFract="0.43150427"
                           y3="3.7934"
                           yFract="0.52376768"
                           z3="7.4367"
                           zFract="0.38647217"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.62527"
                           xFract="0.77670022"
                           y3="5.36831"
                           yFract="0.74122088"
                           z3="6.96631"
                           zFract="0.36202683"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a25 a37" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s5;;s6;s7;s8;s2s3;s11;s11s12;s2s3s6s11s12s13;s7;s13s14;s15;s6s10s16;s10s18;s18s19;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s16;s7s15s23s24;s8s26;s7s9s26s27;s20;s7s9s27s28;s2s12s14s22s23;s31;s12s14s16s25s31s32;s15s22s23s26s31s32s33;s6s14s16s23s26s33s34;s15s17s25s33s34s35;s16s18s20s25s29s35s36;s7s15s17s26s27s30s35s36s37;s10s18s20;s17s29s37s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.200">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.08756"
                           xFract="0.01208971"
                           y3="0.22054"
                           yFract="0.03045071"
                           z3="3.51964"
                           zFract="0.18290948"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.8255"
                           xFract="0.25205301"
                           y3="2.05706"
                           yFract="0.28402529"
                           z3="3.62175"
                           zFract="0.18821595"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.17408"
                           xFract="0.9905497"
                           y3="1.94923"
                           yFract="0.26913684"
                           z3="5.31411"
                           zFract="0.27616491"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="2.03068"
                           xFract="0.28038292"
                           y3="0.37937"
                           yFract="0.05238091"
                           z3="5.40782"
                           zFract="0.28103486"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.14406"
                           xFract="0.98640474"
                           y3="0.10585"
                           yFract="0.01461507"
                           z3="7.02699"
                           zFract="0.36518026"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.66945"
                           xFract="0.23050666"
                           y3="1.78375"
                           yFract="0.24628845"
                           z3="7.32467"
                           zFract="0.38065017"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.03118"
                           xFract="0.97081901"
                           y3="3.64838"
                           yFract="0.50374427"
                           z3="3.36448"
                           zFract="0.17484609"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.71116"
                           xFract="0.2362657"
                           y3="5.2064"
                           yFract="0.71886541"
                           z3="3.60345"
                           zFract="0.18726493"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.17096"
                           xFract="0.99011891"
                           y3="5.55169"
                           yFract="0.76654078"
                           z3="5.12933"
                           zFract="0.26656222"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.87383"
                           xFract="0.2587261"
                           y3="3.6569"
                           yFract="0.50492066"
                           z3="5.45244"
                           zFract="0.28335368"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.18353"
                           xFract="0.02534061"
                           y3="3.7650"
                           yFract="0.5198464"
                           z3="7.10991"
                           zFract="0.36948947"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.68811"
                           xFract="0.23308311"
                           y3="5.80118"
                           yFract="0.80098872"
                           z3="6.76617"
                           zFract="0.35162591"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.46082"
                           xFract="0.47784723"
                           y3="7.18684"
                           yFract="0.99231152"
                           z3="3.6275"
                           zFract="0.18851477"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.38948"
                           xFract="0.74414389"
                           y3="1.62547"
                           yFract="0.22443419"
                           z3="3.58994"
                           zFract="0.18656284"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.91938"
                           xFract="0.54116217"
                           y3="1.84387"
                           yFract="0.25458942"
                           z3="5.53165"
                           zFract="0.28747008"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.34257"
                           xFract="0.73766687"
                           y3="0.04597"
                           yFract="0.00634723"
                           z3="5.35367"
                           zFract="0.27822078"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.78599"
                           xFract="0.52274456"
                           y3="7.04133"
                           yFract="0.97222046"
                           z3="7.18047"
                           zFract="0.37315635"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.58694"
                           xFract="0.77140787"
                           y3="1.92761"
                           yFract="0.26615169"
                           z3="7.17596"
                           zFract="0.37292197"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.66048"
                           xFract="0.50541496"
                           y3="3.63742"
                           yFract="0.50223099"
                           z3="3.39586"
                           zFract="0.17647685"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.42915"
                           xFract="0.74962126"
                           y3="5.64993"
                           yFract="0.78010511"
                           z3="3.56046"
                           zFract="0.18503082"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.65479"
                           xFract="0.50462933"
                           y3="5.49542"
                           yFract="0.75877139"
                           z3="5.22727"
                           zFract="0.27165199"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.46725"
                           xFract="0.75488186"
                           y3="3.64683"
                           yFract="0.50353026"
                           z3="5.27811"
                           zFract="0.27429406"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.13308"
                           xFract="0.43259505"
                           y3="3.7965"
                           yFract="0.52419571"
                           z3="7.44831"
                           zFract="0.38707552"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.62003"
                           xFract="0.77597672"
                           y3="5.36939"
                           yFract="0.74137"
                           z3="6.9715"
                           zFract="0.36229655"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a25 a37" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s5;;s6;s7;s8;s2s3;s11;s11s12;s2s3s6s11s12s13;s7;s13s14;s15;s6s10s16;s10s18;s18s19;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s16;s7s15s23s24;s8s26;s7s9s26s27;s20;s7s9s27s28;s2s12s14s22s23;s31;s12s14s16s25s31s32;s15s22s23s26s31s32s33;s6s14s16s23s26s33s34;s15s17s25s33s34s35;s16s18s20s25s29s35s36;s7s15s17s26s27s30s35s36s37;s10s18s20;s17s29s37s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.201">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10337"
                           xFract="0.01427265"
                           y3="0.21578"
                           yFract="0.02979348"
                           z3="3.53252"
                           zFract="0.18357883"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.83877"
                           xFract="0.25388525"
                           y3="2.05088"
                           yFract="0.283172"
                           z3="3.61576"
                           zFract="0.18790466"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.17299"
                           xFract="0.9903992"
                           y3="1.9566"
                           yFract="0.27015444"
                           z3="5.31002"
                           zFract="0.27595236"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="2.02884"
                           xFract="0.28012886"
                           y3="0.37307"
                           yFract="0.05151105"
                           z3="5.40981"
                           zFract="0.28113827"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.15148"
                           xFract="0.98742924"
                           y3="0.11081"
                           yFract="0.01529991"
                           z3="7.02771"
                           zFract="0.36521768"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.67262"
                           xFract="0.23094435"
                           y3="1.78654"
                           yFract="0.24667367"
                           z3="7.33176"
                           zFract="0.38101862"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.02419"
                           xFract="0.96985388"
                           y3="3.64927"
                           yFract="0.50386716"
                           z3="3.36168"
                           zFract="0.17470057"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.69788"
                           xFract="0.23443208"
                           y3="5.21214"
                           yFract="0.71965795"
                           z3="3.61302"
                           zFract="0.18776227"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.17235"
                           xFract="0.99031084"
                           y3="5.54518"
                           yFract="0.76564192"
                           z3="5.13395"
                           zFract="0.26680232"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.8764"
                           xFract="0.25908095"
                           y3="3.66914"
                           yFract="0.50661068"
                           z3="5.43677"
                           zFract="0.28253934"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.15685"
                           xFract="0.02165681"
                           y3="3.76956"
                           yFract="0.52047601"
                           z3="7.1149"
                           zFract="0.36974879"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.67803"
                           xFract="0.23169133"
                           y3="5.81606"
                           yFract="0.80304325"
                           z3="6.76146"
                           zFract="0.35138114"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.46834"
                           xFract="0.47888554"
                           y3="7.18419"
                           yFract="0.99194563"
                           z3="3.62793"
                           zFract="0.18853712"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.37545"
                           xFract="0.74220672"
                           y3="1.62667"
                           yFract="0.22459988"
                           z3="3.58655"
                           zFract="0.18638667"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.91468"
                           xFract="0.54051322"
                           y3="1.84617"
                           yFract="0.25490699"
                           z3="5.52412"
                           zFract="0.28707876"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.3538"
                           xFract="0.73921743"
                           y3="0.0447"
                           yFract="0.00617188"
                           z3="5.35743"
                           zFract="0.27841618"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.77981"
                           xFract="0.52189126"
                           y3="7.04899"
                           yFract="0.9732781"
                           z3="7.17967"
                           zFract="0.37311477"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.59233"
                           xFract="0.77215208"
                           y3="1.91475"
                           yFract="0.26437607"
                           z3="7.16771"
                           zFract="0.37249323"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.6647"
                           xFract="0.50599763"
                           y3="3.64704"
                           yFract="0.50355926"
                           z3="3.39278"
                           zFract="0.17631679"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.42896"
                           xFract="0.74959503"
                           y3="5.65672"
                           yFract="0.78104263"
                           z3="3.57724"
                           zFract="0.18590285"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.64589"
                           xFract="0.50340047"
                           y3="5.4852"
                           yFract="0.75736028"
                           z3="5.23285"
                           zFract="0.27194198"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.46714"
                           xFract="0.75486667"
                           y3="3.65605"
                           yFract="0.5048033"
                           z3="5.27373"
                           zFract="0.27406644"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.14163"
                           xFract="0.43377557"
                           y3="3.79978"
                           yFract="0.52464859"
                           z3="7.45917"
                           zFract="0.3876399"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.61411"
                           xFract="0.77515932"
                           y3="5.37045"
                           yFract="0.74151636"
                           z3="6.9771"
                           zFract="0.36258757"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a25 a37" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s5;;s6;s7;s8;s2s3;s11;s11s12;s2s3s6s11s12s13;s7;s13s14;s15;s6s10s16;s10s18;s18s19;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s16;s7s15s23s24;s8s26;s7s9s26s27;s20;s7s9s27s28;s2s12s14s22s23;s31;s12s14s16s25s31s32;s15s22s23s26s31s32s33;s6s14s16s23s26s33s34;s15s17s25s33s35;s16s18s20s25s29s35s36;s7s15s17s26s27s30s35s36s37;s10s18s20;s17s29s37s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.202">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.11911"
                           xFract="0.01644592"
                           y3="0.20986"
                           yFract="0.02897609"
                           z3="3.54597"
                           zFract="0.1842778"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.85173"
                           xFract="0.25567468"
                           y3="2.04395"
                           yFract="0.28221515"
                           z3="3.60995"
                           zFract="0.18760273"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.17276"
                           xFract="0.99036745"
                           y3="1.96355"
                           yFract="0.27111405"
                           z3="5.30625"
                           zFract="0.27575644"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="2.02576"
                           xFract="0.2797036"
                           y3="0.36695"
                           yFract="0.05066604"
                           z3="5.41148"
                           zFract="0.28122506"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.15867"
                           xFract="0.98842199"
                           y3="0.11546"
                           yFract="0.01594196"
                           z3="7.02844"
                           zFract="0.36525562"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.67608"
                           xFract="0.23142208"
                           y3="1.78946"
                           yFract="0.24707685"
                           z3="7.33836"
                           zFract="0.38136161"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.01884"
                           xFract="0.96911519"
                           y3="3.64971"
                           yFract="0.50392791"
                           z3="3.36126"
                           zFract="0.17467875"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.68575"
                           xFract="0.23275725"
                           y3="5.2192"
                           yFract="0.72063275"
                           z3="3.62196"
                           zFract="0.18822687"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.17409"
                           xFract="0.99055108"
                           y3="5.53856"
                           yFract="0.76472788"
                           z3="5.13932"
                           zFract="0.26708139"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.87905"
                           xFract="0.25944684"
                           y3="3.68055"
                           yFract="0.5081861"
                           z3="5.42139"
                           zFract="0.28174007"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.1308"
                           xFract="0.01806"
                           y3="3.77383"
                           yFract="0.52106558"
                           z3="7.11983"
                           zFract="0.370005"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.66863"
                           xFract="0.23039344"
                           y3="5.82905"
                           yFract="0.80483682"
                           z3="6.75818"
                           zFract="0.35121068"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.47604"
                           xFract="0.4799487"
                           y3="7.18249"
                           yFract="0.9917109"
                           z3="3.62708"
                           zFract="0.18849294"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.36157"
                           xFract="0.74029026"
                           y3="1.62932"
                           yFract="0.22496577"
                           z3="3.58272"
                           zFract="0.18618763"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.90796"
                           xFract="0.53958537"
                           y3="1.84965"
                           yFract="0.25538749"
                           z3="5.51686"
                           zFract="0.28670147"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.36579"
                           xFract="0.74087293"
                           y3="0.04293"
                           yFract="0.00592749"
                           z3="5.36163"
                           zFract="0.27863445"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.77363"
                           xFract="0.52103797"
                           y3="7.05707"
                           yFract="0.97439373"
                           z3="7.17915"
                           zFract="0.37308775"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.59736"
                           xFract="0.77284659"
                           y3="1.90278"
                           yFract="0.26272333"
                           z3="7.16023"
                           zFract="0.37210451"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.66923"
                           xFract="0.50662311"
                           y3="3.65641"
                           yFract="0.504853"
                           z3="3.39177"
                           zFract="0.1762643"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.42854"
                           xFract="0.74953704"
                           y3="5.66224"
                           yFract="0.7818048"
                           z3="3.59293"
                           zFract="0.18671823"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.63693"
                           xFract="0.50216333"
                           y3="5.47407"
                           yFract="0.75582352"
                           z3="5.23946"
                           zFract="0.27228549"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.4666"
                           xFract="0.75479211"
                           y3="3.66553"
                           yFract="0.50611223"
                           z3="5.26967"
                           zFract="0.27385545"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.15071"
                           xFract="0.43502928"
                           y3="3.80324"
                           yFract="0.52512632"
                           z3="7.46918"
                           zFract="0.3881601"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.60746"
                           xFract="0.77424113"
                           y3="5.37157"
                           yFract="0.741671"
                           z3="6.9831"
                           zFract="0.36289938"/>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
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                     <bond atomRefs2="a14 a35" order="S"/>
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                     <bond atomRefs2="a15 a26" order="S"/>
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                     <bond atomRefs2="a19 a20" order="S"/>
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                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
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                     <bond atomRefs2="a22 a34" order="S"/>
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                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
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                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
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                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s5;;s5s6;s7;s8;s2s3;s11;s11s12;s2s3s6s11s12s13;s7;s13s14;s15;s6s16;s10s18;s18s19;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s16;s7s15s23s24;s8s26;s7s9s26s27;s20;s7s9s27s28;s2s12s14s22s23;s31;s12s14s16s25s31s32;s15s22s23s26s31s32s33;s6s14s16s23s26s33s34;s15s17s25s33s35;s16s18s20s25s29s35s36;s7s15s17s26s27s30s35s36s37;s10s18s20;s17s29s37s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.203">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13466"
                           xFract="0.01859297"
                           y3="0.20292"
                           yFract="0.02801786"
                           z3="3.55988"
                           zFract="0.18500068"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.86437"
                           xFract="0.25741993"
                           y3="2.03631"
                           yFract="0.28116027"
                           z3="3.60436"
                           zFract="0.18731223"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.17338"
                           xFract="0.99045305"
                           y3="1.97014"
                           yFract="0.27202395"
                           z3="5.30275"
                           zFract="0.27557456"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="2.02153"
                           xFract="0.27911954"
                           y3="0.36117"
                           yFract="0.04986797"
                           z3="5.41272"
                           zFract="0.2812895"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.16559"
                           xFract="0.98937746"
                           y3="0.11983"
                           yFract="0.01654534"
                           z3="7.02922"
                           zFract="0.36529615"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.67982"
                           xFract="0.23193848"
                           y3="1.79256"
                           yFract="0.24750488"
                           z3="7.34443"
                           zFract="0.38167706"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.01515"
                           xFract="0.9686057"
                           y3="3.64971"
                           yFract="0.50392791"
                           z3="3.36317"
                           zFract="0.17477801"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.67484"
                           xFract="0.23125087"
                           y3="5.22756"
                           yFract="0.72178705"
                           z3="3.63011"
                           zFract="0.18865041"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.17611"
                           xFract="0.99082999"
                           y3="5.53184"
                           yFract="0.76380002"
                           z3="5.14551"
                           zFract="0.26740307"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.88172"
                           xFract="0.2598155"
                           y3="3.69105"
                           yFract="0.50963587"
                           z3="5.40656"
                           zFract="0.28096938"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.10552"
                           xFract="0.01456951"
                           y3="3.77773"
                           yFract="0.52160407"
                           z3="7.12461"
                           zFract="0.3702534"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.65997"
                           xFract="0.22919772"
                           y3="5.83998"
                           yFract="0.80634596"
                           z3="6.75641"
                           zFract="0.3511187"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.48383"
                           xFract="0.48102429"
                           y3="7.18168"
                           yFract="0.99159906"
                           z3="3.62505"
                           zFract="0.18838745"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.34798"
                           xFract="0.73841385"
                           y3="1.63331"
                           yFract="0.22551668"
                           z3="3.57851"
                           zFract="0.18596885"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.89934"
                           xFract="0.53839518"
                           y3="1.85423"
                           yFract="0.25601986"
                           z3="5.50988"
                           zFract="0.28633874"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.37839"
                           xFract="0.74261266"
                           y3="0.0408"
                           yFract="0.0056334"
                           z3="5.36627"
                           zFract="0.27887558"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.76745"
                           xFract="0.52018468"
                           y3="7.06559"
                           yFract="0.97557012"
                           z3="7.17885"
                           zFract="0.37307216"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.60197"
                           xFract="0.77348311"
                           y3="1.89171"
                           yFract="0.26119485"
                           z3="7.15347"
                           zFract="0.37175321"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.67398"
                           xFract="0.50727895"
                           y3="3.66552"
                           yFract="0.50611085"
                           z3="3.39279"
                           zFract="0.17631731"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.42791"
                           xFract="0.74945005"
                           y3="5.66653"
                           yFract="0.78239713"
                           z3="3.60742"
                           zFract="0.18747125"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.62795"
                           xFract="0.50092343"
                           y3="5.46219"
                           yFract="0.75418321"
                           z3="5.24707"
                           zFract="0.27268096"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.46559"
                           xFract="0.75465266"
                           y3="3.67517"
                           yFract="0.50744326"
                           z3="5.26596"
                           zFract="0.27366264"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.16026"
                           xFract="0.43634788"
                           y3="3.80691"
                           yFract="0.52563305"
                           z3="7.47826"
                           zFract="0.38863197"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.60004"
                           xFract="0.77321663"
                           y3="5.37285"
                           yFract="0.74184773"
                           z3="6.98949"
                           zFract="0.36323146"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a25 a37" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s5;;s5s6;s7;s8;s2s3;s11;s11s12;s2s3s6s11s12s13;s7;s13s14;s15;s6s16;s10s18;s18s19;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s16;s7s15s23s24;s8s26;s7s9s26s27;s20;s7s9s27s28;s2s12s14s22s23;s31;s12s14s16s25s31s32;s15s22s23s26s31s32s33;s6s14s16s23s26s33s34;s15s17s25s33s35;s16s18s20s25s29s35s36;s7s15s17s26s27s30s35s36s37;s10s18s20;s17s29s37s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.204">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.1499"
                           xFract="0.0206972"
                           y3="0.19512"
                           yFract="0.02694088"
                           z3="3.57416"
                           zFract="0.18574279"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.87668"
                           xFract="0.25911961"
                           y3="2.02801"
                           yFract="0.28001426"
                           z3="3.59902"
                           zFract="0.18703472"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.17485"
                           xFract="0.99065602"
                           y3="1.97639"
                           yFract="0.27288691"
                           z3="5.29948"
                           zFract="0.27540462"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="2.01624"
                           xFract="0.27838914"
                           y3="0.35585"
                           yFract="0.04913342"
                           z3="5.41344"
                           zFract="0.28132692"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.17223"
                           xFract="0.99029427"
                           y3="0.12393"
                           yFract="0.01711144"
                           z3="7.03006"
                           zFract="0.36533981"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.68384"
                           xFract="0.23249353"
                           y3="1.7959"
                           yFract="0.24796604"
                           z3="7.34996"
                           zFract="0.38196444"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.01312"
                           xFract="0.96832541"
                           y3="3.64924"
                           yFract="0.50386302"
                           z3="3.36732"
                           zFract="0.17499368"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.6652"
                           xFract="0.22991985"
                           y3="5.23723"
                           yFract="0.72312222"
                           z3="3.6373"
                           zFract="0.18902406"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.17832"
                           xFract="0.99113513"
                           y3="5.5250"
                           yFract="0.7628556"
                           z3="5.15257"
                           zFract="0.26776997"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.8843"
                           xFract="0.26017173"
                           y3="3.70054"
                           yFract="0.51094618"
                           z3="5.3925"
                           zFract="0.2802387"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.08115"
                           xFract="0.01120466"
                           y3="3.78121"
                           yFract="0.52208457"
                           z3="7.12917"
                           zFract="0.37049038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.65209"
                           xFract="0.2281097"
                           y3="5.84867"
                           yFract="0.80754582"
                           z3="6.75625"
                           zFract="0.35111038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.49169"
                           xFract="0.48210955"
                           y3="7.18167"
                           yFract="0.99159768"
                           z3="3.6220"
                           zFract="0.18822895"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.33485"
                           xFract="0.73660094"
                           y3="1.63852"
                           yFract="0.22623605"
                           z3="3.57399"
                           zFract="0.18573395"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.88896"
                           xFract="0.53696198"
                           y3="1.85984"
                           yFract="0.25679445"
                           z3="5.50323"
                           zFract="0.28599315"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.39145"
                           xFract="0.7444159"
                           y3="0.03841"
                           yFract="0.0053034"
                           z3="5.37133"
                           zFract="0.27913854"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.76128"
                           xFract="0.51933276"
                           y3="7.07453"
                           yFract="0.9768045"
                           z3="7.17874"
                           zFract="0.37306644"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.60607"
                           xFract="0.77404921"
                           y3="1.88154"
                           yFract="0.25979065"
                           z3="7.14739"
                           zFract="0.37143724"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.6789"
                           xFract="0.50795828"
                           y3="3.67436"
                           yFract="0.50733142"
                           z3="3.39577"
                           zFract="0.17647217"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.42708"
                           xFract="0.74933545"
                           y3="5.66962"
                           yFract="0.78282378"
                           z3="3.62064"
                           zFract="0.18815827"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.61904"
                           xFract="0.4996932"
                           y3="5.44972"
                           yFract="0.75246143"
                           z3="5.25564"
                           zFract="0.27312633"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.46409"
                           xFract="0.75444555"
                           y3="3.68489"
                           yFract="0.50878534"
                           z3="5.26264"
                           zFract="0.27349011"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.1702"
                           xFract="0.43772033"
                           y3="3.81078"
                           yFract="0.5261674"
                           z3="7.48635"
                           zFract="0.38905239"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.59179"
                           xFract="0.77207752"
                           y3="5.37438"
                           yFract="0.74205898"
                           z3="6.99627"
                           zFract="0.3635838"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a25 a37" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s5;;s5s6;s7;s8;s2s3;s11;s11s12;s2s3s6s11s12s13;s7;s13s14;s15;s6s16;s10s18;s18s19;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s16;s7s15s23s24;s8s26;s7s9s26s27;s20;s7s9s27s28;s2s12s14s22s23;s31;s12s14s16s25s31s32;s15s22s23s26s31s32s33;s6s14s16s18s23s26s33s34;s15s17s25s33s35;s16s18s20s25s29s35s36;s7s15s17s26s27s30s35s36s37;s10s18s20;s17s29s37s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.205">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.16475"
                           xFract="0.02274759"
                           y3="0.18657"
                           yFract="0.02576036"
                           z3="3.58872"
                           zFract="0.18649944"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.88866"
                           xFract="0.26077373"
                           y3="2.01911"
                           yFract="0.27878541"
                           z3="3.59396"
                           zFract="0.18677176"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.17717"
                           xFract="0.99097635"
                           y3="1.98234"
                           yFract="0.27370845"
                           z3="5.29641"
                           zFract="0.27524508"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="2.00999"
                           xFract="0.27752618"
                           y3="0.35107"
                           yFract="0.04847343"
                           z3="5.41356"
                           zFract="0.28133316"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.17855"
                           xFract="0.99116689"
                           y3="0.12781"
                           yFract="0.01764716"
                           z3="7.0310"
                           zFract="0.36538866"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.68813"
                           xFract="0.23308587"
                           y3="1.79952"
                           yFract="0.24846587"
                           z3="7.3549"
                           zFract="0.38222117"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.01276"
                           xFract="0.9682757"
                           y3="3.64833"
                           yFract="0.50373737"
                           z3="3.37363"
                           zFract="0.1753216"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.65689"
                           xFract="0.22877246"
                           y3="5.2482"
                           yFract="0.72463688"
                           z3="3.6434"
                           zFract="0.18934107"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.18062"
                           xFract="0.9914527"
                           y3="5.51802"
                           yFract="0.76189185"
                           z3="5.16058"
                           zFract="0.26818623"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.88673"
                           xFract="0.26050725"
                           y3="3.70893"
                           yFract="0.51210462"
                           z3="5.3794"
                           zFract="0.27955792"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.05778"
                           xFract="0.00797788"
                           y3="3.78421"
                           yFract="0.52249879"
                           z3="7.13348"
                           zFract="0.37071436"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.64508"
                           xFract="0.22714181"
                           y3="5.8550"
                           yFract="0.80841983"
                           z3="6.75781"
                           zFract="0.35119145"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.49955"
                           xFract="0.48319481"
                           y3="7.18237"
                           yFract="0.99169433"
                           z3="3.61806"
                           zFract="0.18802419"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.32231"
                           xFract="0.7348695"
                           y3="1.64487"
                           yFract="0.22711281"
                           z3="3.56925"
                           zFract="0.18548762"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.87694"
                           xFract="0.53530233"
                           y3="1.86639"
                           yFract="0.25769884"
                           z3="5.49692"
                           zFract="0.28566523"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.40481"
                           xFract="0.74626056"
                           y3="0.03593"
                           yFract="0.00496098"
                           z3="5.37681"
                           zFract="0.27942332"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.75512"
                           xFract="0.51848223"
                           y3="7.08392"
                           yFract="0.978101"
                           z3="7.17877"
                           zFract="0.373068"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.60956"
                           xFract="0.77453109"
                           y3="1.87228"
                           yFract="0.25851209"
                           z3="7.14195"
                           zFract="0.37115453"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.6839"
                           xFract="0.50864864"
                           y3="3.68292"
                           yFract="0.50851333"
                           z3="3.40065"
                           zFract="0.17672578"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.42606"
                           xFract="0.74919462"
                           y3="5.67153"
                           yFract="0.7830875"
                           z3="3.63253"
                           zFract="0.18877617"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.61024"
                           xFract="0.49847815"
                           y3="5.43686"
                           yFract="0.75068581"
                           z3="5.26516"
                           zFract="0.27362107"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.46208"
                           xFract="0.75416802"
                           y3="3.69459"
                           yFract="0.51012465"
                           z3="5.25975"
                           zFract="0.27333992"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.18051"
                           xFract="0.43914387"
                           y3="3.81486"
                           yFract="0.52673074"
                           z3="7.49339"
                           zFract="0.38941825"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.58267"
                           xFract="0.77081829"
                           y3="5.37622"
                           yFract="0.74231304"
                           z3="7.00343"
                           zFract="0.36395589"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a25 a37" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s5;;s5s6;s7;s8;s2s3;s11;s11s12;s2s3s6s11s12s13;s7;s13s14;s15;s6s16;s10s18;s18s19;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s16;s7s15s23s24;s8s26;s7s9s26s27;s20;s7s9s27s28;s2s12s14s22s23;s31;s12s14s25s31s32;s15s22s23s26s31s32s33;s6s14s16s18s23s26s33s34;s15s17s25s33s35;s16s18s20s25s29s35s36;s7s15s17s26s27s30s35s36s37;s10s18s20;s17s29s37s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.206">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.1791"
                           xFract="0.02472895"
                           y3="0.1774"
                           yFract="0.02449422"
                           z3="3.60347"
                           zFract="0.18726597"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.90031"
                           xFract="0.26238229"
                           y3="2.00963"
                           yFract="0.27747647"
                           z3="3.5892"
                           zFract="0.18652439"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.18032"
                           xFract="0.99141128"
                           y3="1.98803"
                           yFract="0.27449409"
                           z3="5.29353"
                           zFract="0.27509541"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="2.00288"
                           xFract="0.27654448"
                           y3="0.34689"
                           yFract="0.04789629"
                           z3="5.41301"
                           zFract="0.28130457"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.18457"
                           xFract="0.99199809"
                           y3="0.13149"
                           yFract="0.01815527"
                           z3="7.03209"
                           zFract="0.3654453"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.69271"
                           xFract="0.23371825"
                           y3="1.80347"
                           yFract="0.24901126"
                           z3="7.35925"
                           zFract="0.38244723"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.01403"
                           xFract="0.96845105"
                           y3="3.64696"
                           yFract="0.50354821"
                           z3="3.38198"
                           zFract="0.17575553"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.64994"
                           xFract="0.22781285"
                           y3="5.26048"
                           yFract="0.72633242"
                           z3="3.64827"
                           zFract="0.18959415"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.18294"
                           xFract="0.99177303"
                           y3="5.51088"
                           yFract="0.760906"
                           z3="5.16958"
                           zFract="0.26865395"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.88891"
                           xFract="0.26080825"
                           y3="3.71611"
                           yFract="0.51309599"
                           z3="5.36738"
                           zFract="0.27893326"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.03548"
                           xFract="0.00489884"
                           y3="3.78667"
                           yFract="0.52283845"
                           z3="7.1375"
                           zFract="0.37092327"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.63897"
                           xFract="0.22629818"
                           y3="5.85886"
                           yFract="0.80895279"
                           z3="6.76115"
                           zFract="0.35136503"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.50738"
                           xFract="0.48427592"
                           y3="7.18371"
                           yFract="0.99187935"
                           z3="3.61339"
                           zFract="0.1877815"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.31048"
                           xFract="0.73323609"
                           y3="1.65226"
                           yFract="0.22813318"
                           z3="3.56438"
                           zFract="0.18523454"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.86344"
                           xFract="0.53343834"
                           y3="1.87381"
                           yFract="0.25872334"
                           z3="5.49097"
                           zFract="0.28535602"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41833"
                           xFract="0.74812731"
                           y3="0.03348"
                           yFract="0.0046227"
                           z3="5.38266"
                           zFract="0.27972734"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.74896"
                           xFract="0.5176317"
                           y3="7.09375"
                           yFract="0.97945827"
                           z3="7.1789"
                           zFract="0.37307476"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.61237"
                           xFract="0.77491908"
                           y3="1.86393"
                           yFract="0.25735917"
                           z3="7.1371"
                           zFract="0.37090249"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.68892"
                           xFract="0.50934177"
                           y3="3.6912"
                           yFract="0.50965658"
                           z3="3.40733"
                           zFract="0.17707292"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.42487"
                           xFract="0.74903031"
                           y3="5.67229"
                           yFract="0.78319243"
                           z3="3.64304"
                           zFract="0.18932236"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.60162"
                           xFract="0.49728796"
                           y3="5.42379"
                           yFract="0.74888119"
                           z3="5.27559"
                           zFract="0.2741631"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.45955"
                           xFract="0.7538187"
                           y3="3.70418"
                           yFract="0.51144877"
                           z3="5.25736"
                           zFract="0.27321572"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.19114"
                           xFract="0.44061159"
                           y3="3.81917"
                           yFract="0.52732583"
                           z3="7.49934"
                           zFract="0.38972746"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.57263"
                           xFract="0.76943204"
                           y3="5.37844"
                           yFract="0.74261956"
                           z3="7.01098"
                           zFract="0.36434825"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a25 a37" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s4s5;;s5s6;s7;s8;s2s3;s11;s11s12;s2s3s6s11s12s13;s7;s13s14;s15;s6s16;s10s18;s18s19;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s16;s7s15s23s24;s8s26;s7s9s26s27;s20;s7s9s27s28;s2s12s14s22s23;s31;s12s14s25s31s32;s15s22s23s26s31s32s33;s6s14s16s18s23s26s33s34;s15s17s25s33s35;s16s18s20s25s29s35s36;s7s15s17s26s27s30s35s36s37;s10s18s20;s17s29s37s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.207">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.19287"
                           xFract="0.02663022"
                           y3="0.16771"
                           yFract="0.02315629"
                           z3="3.61835"
                           zFract="0.18803926"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.91162"
                           xFract="0.2639439"
                           y3="1.99965"
                           yFract="0.2760985"
                           z3="3.58474"
                           zFract="0.18629261"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.18428"
                           xFract="0.99195805"
                           y3="1.99346"
                           yFract="0.27524382"
                           z3="5.29081"
                           zFract="0.27495405"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.99499"
                           xFract="0.27545508"
                           y3="0.34332"
                           yFract="0.04740336"
                           z3="5.41178"
                           zFract="0.28124065"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.19028"
                           xFract="0.99278649"
                           y3="0.13502"
                           yFract="0.01864267"
                           z3="7.03335"
                           zFract="0.36551078"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.69758"
                           xFract="0.23439066"
                           y3="1.80777"
                           yFract="0.24960497"
                           z3="7.36297"
                           zFract="0.38264055"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.01692"
                           xFract="0.96885009"
                           y3="3.64517"
                           yFract="0.50330106"
                           z3="3.39222"
                           zFract="0.17628768"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.64441"
                           xFract="0.2270493"
                           y3="5.27406"
                           yFract="0.72820746"
                           z3="3.65183"
                           zFract="0.18977916"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.18522"
                           xFract="0.99208784"
                           y3="5.50356"
                           yFract="0.75989531"
                           z3="5.17961"
                           zFract="0.26917519"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.89077"
                           xFract="0.26106507"
                           y3="3.72201"
                           yFract="0.51391062"
                           z3="5.35653"
                           zFract="0.27836941"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="0.0143"
                           xFract="0.00197445"
                           y3="3.78853"
                           yFract="0.52309526"
                           z3="7.14123"
                           zFract="0.37111712"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.63385"
                           xFract="0.22559124"
                           y3="5.86018"
                           yFract="0.80913505"
                           z3="6.76636"
                           zFract="0.35163578"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.51516"
                           xFract="0.48535013"
                           y3="7.18558"
                           yFract="0.99213755"
                           z3="3.60811"
                           zFract="0.18750711"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.29946"
                           xFract="0.73171452"
                           y3="1.66063"
                           yFract="0.22928885"
                           z3="3.55947"
                           zFract="0.18497937"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.84857"
                           xFract="0.53138519"
                           y3="1.88204"
                           yFract="0.25985968"
                           z3="5.48543"
                           zFract="0.28506811"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43186"
                           xFract="0.74999544"
                           y3="0.03118"
                           yFract="0.00430513"
                           z3="5.38885"
                           zFract="0.28004902"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.74281"
                           xFract="0.51678255"
                           y3="7.10407"
                           yFract="0.98088318"
                           z3="7.17909"
                           zFract="0.37308463"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.61442"
                           xFract="0.77520213"
                           y3="1.85651"
                           yFract="0.25633467"
                           z3="7.13278"
                           zFract="0.37067798"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.69388"
                           xFract="0.51002662"
                           y3="3.69917"
                           yFract="0.51075702"
                           z3="3.41574"
                           zFract="0.17750998"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.42354"
                           xFract="0.74884667"
                           y3="5.67195"
                           yFract="0.78314549"
                           z3="3.65215"
                           zFract="0.18979579"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.59326"
                           xFract="0.49613367"
                           y3="5.41071"
                           yFract="0.74707519"
                           z3="5.28689"
                           zFract="0.27475034"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.45648"
                           xFract="0.75339481"
                           y3="3.71357"
                           yFract="0.51274528"
                           z3="5.2555"
                           zFract="0.27311906"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.20209"
                           xFract="0.44212349"
                           y3="3.8237"
                           yFract="0.52795131"
                           z3="7.50417"
                           zFract="0.38997847"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.56162"
                           xFract="0.76791185"
                           y3="5.38112"
                           yFract="0.7429896"
                           z3="7.01892"
                           zFract="0.36476088"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a37" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s4s5;;s5s6;s7;s8;s2s3;s11;s11s12;s2s3s6s11s12s13;s7;s13s14;s15;s6s16;s10s18;s18s19;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s16;s7s15s23s24;s8s18s26;s7s9s26s27;s20;s7s9s27s28;s2s12s14s22s23;s31;s12s14s25s31s32;s15s22s23s26s31s32s33;s6s14s16s18s23s26s33s34;s15s17s25s33s35;s16s18s20s25s29s35s36;s7s15s17s26s27s30s35s36s37;s10s18s20;s17s29s37s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.208">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.20597"
                           xFract="0.02843898"
                           y3="0.15761"
                           yFract="0.02176175"
                           z3="3.63326"
                           zFract="0.18881411"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.92258"
                           xFract="0.26545718"
                           y3="1.9892"
                           yFract="0.27465563"
                           z3="3.58059"
                           zFract="0.18607694"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.18902"
                           xFract="0.99261252"
                           y3="1.99867"
                           yFract="0.27596319"
                           z3="5.28827"
                           zFract="0.27482206"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.98641"
                           xFract="0.27427041"
                           y3="0.34036"
                           yFract="0.04699467"
                           z3="5.40986"
                           zFract="0.28114087"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.1957"
                           xFract="0.99353485"
                           y3="0.13842"
                           yFract="0.01911212"
                           z3="7.03484"
                           zFract="0.36558821"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.70274"
                           xFract="0.23510312"
                           y3="1.81245"
                           yFract="0.25025116"
                           z3="7.36607"
                           zFract="0.38280165"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.02138"
                           xFract="0.96946589"
                           y3="3.64299"
                           yFract="0.50300006"
                           z3="3.40422"
                           zFract="0.1769113"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.64034"
                           xFract="0.22648734"
                           y3="5.28893"
                           yFract="0.73026061"
                           z3="3.6540"
                           zFract="0.18989193"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.18738"
                           xFract="0.99238608"
                           y3="5.49605"
                           yFract="0.75885838"
                           z3="5.19071"
                           zFract="0.26975203"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.89223"
                           xFract="0.26126665"
                           y3="3.72653"
                           yFract="0.51453471"
                           z3="5.34691"
                           zFract="0.27786947"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.23679"
                           xFract="0.99920829"
                           y3="3.78976"
                           yFract="0.52326509"
                           z3="7.14466"
                           zFract="0.37129537"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.62975"
                           xFract="0.22502514"
                           y3="5.85892"
                           yFract="0.80896107"
                           z3="6.77347"
                           zFract="0.35200528"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.52285"
                           xFract="0.48641192"
                           y3="7.18792"
                           yFract="0.99246064"
                           z3="3.60239"
                           zFract="0.18720985"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.28936"
                           xFract="0.73031998"
                           y3="1.66989"
                           yFract="0.23056741"
                           z3="3.55464"
                           zFract="0.18472837"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.83245"
                           xFract="0.52915945"
                           y3="1.89099"
                           yFract="0.26109544"
                           z3="5.48031"
                           zFract="0.28480204"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44527"
                           xFract="0.75184701"
                           y3="0.02916"
                           yFract="0.00402622"
                           z3="5.39531"
                           zFract="0.28038474"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.73665"
                           xFract="0.51593201"
                           y3="7.11487"
                           yFract="0.98237438"
                           z3="7.17929"
                           zFract="0.37309503"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.61562"
                           xFract="0.77536781"
                           y3="1.85002"
                           yFract="0.25543857"
                           z3="7.12896"
                           zFract="0.37047947"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.69871"
                           xFract="0.51069351"
                           y3="3.70684"
                           yFract="0.51181605"
                           z3="3.42579"
                           zFract="0.17803226"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.42208"
                           xFract="0.74864509"
                           y3="5.67054"
                           yFract="0.78295081"
                           z3="3.65984"
                           zFract="0.19019542"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.58523"
                           xFract="0.49502494"
                           y3="5.3978"
                           yFract="0.74529266"
                           z3="5.29904"
                           zFract="0.27538175"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.45287"
                           xFract="0.75289637"
                           y3="3.72266"
                           yFract="0.51400037"
                           z3="5.25425"
                           zFract="0.2730541"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.21337"
                           xFract="0.44368096"
                           y3="3.82845"
                           yFract="0.52860715"
                           z3="7.50785"
                           zFract="0.39016971"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.54959"
                           xFract="0.76625083"
                           y3="5.3843"
                           yFract="0.74342867"
                           z3="7.02727"
                           zFract="0.36519482"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
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                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
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                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
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                     <bond atomRefs2="a12 a33" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
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                     <bond atomRefs2="a14 a23" order="S"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
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                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
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                     <bond atomRefs2="a17 a40" order="S"/>
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                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
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                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a37" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s4s5;;s5s6;s7;s8;s2s3;s11;s11s12;s2s3s6s11s12s13;s7;s13s14;s15;s6s16;s7s17;s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s16;s7s15s23s24;s8s18s26;s7s9s26s27;s20;s7s9s19s27s28;s2s12s14s22s23;s31;s12s14s25s31s32;s15s22s23s26s31s32s33;s6s14s16s18s23s26s33s34;s15s17s25s33s35;s16s18s20s25s29s35s36;s7s15s17s19s26s27s30s35s36s37;s10s18s20;s17s19s29s37s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.209">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.21828"
                           xFract="0.03013866"
                           y3="0.14719"
                           yFract="0.02032303"
                           z3="3.64811"
                           zFract="0.18958584"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.93317"
                           xFract="0.26691938"
                           y3="1.97837"
                           yFract="0.2731603"
                           z3="3.57675"
                           zFract="0.18587738"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.1945"
                           xFract="0.99336916"
                           y3="2.00364"
                           yFract="0.27664941"
                           z3="5.28593"
                           zFract="0.27470045"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.97722"
                           xFract="0.27300151"
                           y3="0.33794"
                           yFract="0.04666053"
                           z3="5.40731"
                           zFract="0.28100835"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20086"
                           xFract="0.99424731"
                           y3="0.14171"
                           yFract="0.01956638"
                           z3="7.03658"
                           zFract="0.36567864"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.70819"
                           xFract="0.23585562"
                           y3="1.81755"
                           yFract="0.25095533"
                           z3="7.36851"
                           zFract="0.38292846"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.02739"
                           xFract="0.97029571"
                           y3="3.64044"
                           yFract="0.50264797"
                           z3="3.41782"
                           zFract="0.17761807"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.63774"
                           xFract="0.22612835"
                           y3="5.30504"
                           yFract="0.73248497"
                           z3="3.65475"
                           zFract="0.18993091"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.18937"
                           xFract="0.99266085"
                           y3="5.48832"
                           yFract="0.75779107"
                           z3="5.2029"
                           zFract="0.27038553"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.89319"
                           xFract="0.2613992"
                           y3="3.72959"
                           yFract="0.51495722"
                           z3="5.33856"
                           zFract="0.27743554"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.21792"
                           xFract="0.99660284"
                           y3="3.79032"
                           yFract="0.52334241"
                           z3="7.14779"
                           zFract="0.37145803"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.62675"
                           xFract="0.22461092"
                           y3="5.85509"
                           yFract="0.80843225"
                           z3="6.78253"
                           zFract="0.35247611"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.53043"
                           xFract="0.48745852"
                           y3="7.19064"
                           yFract="0.9928362"
                           z3="3.59635"
                           zFract="0.18689596"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.28026"
                           xFract="0.72906351"
                           y3="1.6800"
                           yFract="0.23196333"
                           z3="3.54997"
                           zFract="0.18448567"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.81519"
                           xFract="0.5267763"
                           y3="1.90062"
                           yFract="0.26242509"
                           z3="5.47564"
                           zFract="0.28455934"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45842"
                           xFract="0.75366267"
                           y3="0.02752"
                           yFract="0.00379978"
                           z3="5.40197"
                           zFract="0.28073084"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.73047"
                           xFract="0.51507872"
                           y3="7.1262"
                           yFract="0.98393875"
                           z3="7.17945"
                           zFract="0.37310334"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.61591"
                           xFract="0.77540786"
                           y3="1.84447"
                           yFract="0.25467227"
                           z3="7.12558"
                           zFract="0.37030381"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.70334"
                           xFract="0.51133279"
                           y3="3.71417"
                           yFract="0.51282812"
                           z3="3.43736"
                           zFract="0.17863353"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.42054"
                           xFract="0.74843245"
                           y3="5.6681"
                           yFract="0.78261391"
                           z3="3.6661"
                           zFract="0.19052074"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.57761"
                           xFract="0.49397282"
                           y3="5.38525"
                           yFract="0.74355984"
                           z3="5.31201"
                           zFract="0.27605578"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.44874"
                           xFract="0.75232612"
                           y3="3.73135"
                           yFract="0.51520023"
                           z3="5.25367"
                           zFract="0.27302395"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.22498"
                           xFract="0.44528399"
                           y3="3.83343"
                           yFract="0.52929476"
                           z3="7.51035"
                           zFract="0.39029963"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.5365"
                           xFract="0.76444345"
                           y3="5.38803"
                           yFract="0.74394369"
                           z3="7.03604"
                           zFract="0.36565058"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a37" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s4s5;;s5s6;s7;s8;s2s3;s11;s11s12;s2s3s6s11s12s13;s7;s13s14;s15;s6s16;s7s17;s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s16;s7s15s23s24;s6s8s18s26;s7s9s26s27;s20;s7s9s19s27s28;s2s12s14s22s23;s31;s12s14s25s31s32;s15s22s23s26s31s32s33;s6s14s16s18s23s26s33s34;s15s17s25s33s35;s16s18s20s25s29s35s36;s7s15s17s19s26s27s30s35s36s37;s10s18s20;s17s19s29s37s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.210">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.22969"
                           xFract="0.03171408"
                           y3="0.13656"
                           yFract="0.01885531"
                           z3="3.6628"
                           zFract="0.19034925"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.94336"
                           xFract="0.26832635"
                           y3="1.96721"
                           yFract="0.2716194"
                           z3="3.57321"
                           zFract="0.18569342"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.20067"
                           xFract="0.99422108"
                           y3="2.00838"
                           yFract="0.27730388"
                           z3="5.2838"
                           zFract="0.27458976"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.9675"
                           xFract="0.27165944"
                           y3="0.33598"
                           yFract="0.0463899"
                           z3="5.4042"
                           zFract="0.28084673"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20581"
                           xFract="0.99493077"
                           y3="0.14491"
                           yFract="0.02000822"
                           z3="7.03863"
                           zFract="0.36578517"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.71396"
                           xFract="0.23665231"
                           y3="1.82307"
                           yFract="0.2517175"
                           z3="7.37028"
                           zFract="0.38302044"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.0349"
                           xFract="0.97133265"
                           y3="3.63757"
                           yFract="0.5022517"
                           z3="3.43283"
                           zFract="0.17839811"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.63667"
                           xFract="0.22598061"
                           y3="5.32233"
                           yFract="0.73487226"
                           z3="3.65409"
                           zFract="0.18989661"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.19116"
                           xFract="0.992908"
                           y3="5.48035"
                           yFract="0.75669062"
                           z3="5.21616"
                           zFract="0.27107463"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.89357"
                           xFract="0.26145167"
                           y3="3.73114"
                           yFract="0.51517123"
                           z3="5.33149"
                           zFract="0.27706812"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.20022"
                           xFract="0.99415894"
                           y3="3.79019"
                           yFract="0.52332447"
                           z3="7.15064"
                           zFract="0.37160614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.62489"
                           xFract="0.22435411"
                           y3="5.84871"
                           yFract="0.80755135"
                           z3="6.79356"
                           zFract="0.35304932"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.5379"
                           xFract="0.48848992"
                           y3="7.19368"
                           yFract="0.99325594"
                           z3="3.59014"
                           zFract="0.18657324"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.27224"
                           xFract="0.72795617"
                           y3="1.69091"
                           yFract="0.23346971"
                           z3="3.54559"
                           zFract="0.18425805"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.79693"
                           xFract="0.52425508"
                           y3="1.91084"
                           yFract="0.2638362"
                           z3="5.47146"
                           zFract="0.28434212"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.47119"
                           xFract="0.75542587"
                           y3="0.02633"
                           yFract="0.00363547"
                           z3="5.40874"
                           zFract="0.28108267"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.72423"
                           xFract="0.51421714"
                           y3="7.13809"
                           yFract="0.98558044"
                           z3="7.17955"
                           zFract="0.37310854"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.61521"
                           xFract="0.7753112"
                           y3="1.83987"
                           yFract="0.25403713"
                           z3="7.12261"
                           zFract="0.37014947"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.70769"
                           xFract="0.51193341"
                           y3="3.72118"
                           yFract="0.51379602"
                           z3="3.45032"
                           zFract="0.17930704"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.41895"
                           xFract="0.74821292"
                           y3="5.66466"
                           yFract="0.78213893"
                           z3="3.67095"
                           zFract="0.19077279"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.57045"
                           xFract="0.49298421"
                           y3="5.37326"
                           yFract="0.74190434"
                           z3="5.32579"
                           zFract="0.2767719"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.4441"
                           xFract="0.75168546"
                           y3="3.73954"
                           yFract="0.51633105"
                           z3="5.25382"
                           zFract="0.27303175"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.23694"
                           xFract="0.44693535"
                           y3="3.83863"
                           yFract="0.53001274"
                           z3="7.51167"
                           zFract="0.39036823"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.52235"
                           xFract="0.76248971"
                           y3="5.39233"
                           yFract="0.7445374"
                           z3="7.04524"
                           zFract="0.36612868"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
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                     <bond atomRefs2="a18 a20" order="S"/>
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                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a37" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s4s5;;s5s6;s7;s8;s2s3;s11;s11s12;s2s3s6s11s12s13;s7;s13s14;s15;s6s16;s7s17;s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s16;s7s15s23s24;s6s8s18s26;s7s9s26s27;s20;s7s9s19s27s28;s2s12s14s22s23;s31;s12s14s25s31s32;s15s22s23s26s31s32s33;s6s14s16s18s23s26s33s34;s15s17s25s33s35;s16s18s20s25s29s35s36;s7s15s17s19s26s27s30s35s36s37;s10s18s20;s17s19s29s37s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.211">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.24008"
                           xFract="0.03314866"
                           y3="0.12581"
                           yFract="0.01737102"
                           z3="3.67723"
                           zFract="0.19109915"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.95313"
                           xFract="0.26967532"
                           y3="1.9558"
                           yFract="0.27004398"
                           z3="3.56996"
                           zFract="0.18552452"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.20749"
                           xFract="0.99516274"
                           y3="2.01288"
                           yFract="0.27792521"
                           z3="5.28193"
                           zFract="0.27449258"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.95735"
                           xFract="0.27025799"
                           y3="0.33436"
                           yFract="0.04616623"
                           z3="5.40066"
                           zFract="0.28066277"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21061"
                           xFract="0.99559353"
                           y3="0.14802"
                           yFract="0.02043763"
                           z3="7.0410"
                           zFract="0.36590834"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.72004"
                           xFract="0.23749179"
                           y3="1.82903"
                           yFract="0.25254041"
                           z3="7.37134"
                           zFract="0.38307553"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.04385"
                           xFract="0.9725684"
                           y3="3.63444"
                           yFract="0.50181953"
                           z3="3.44908"
                           zFract="0.1792426"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.63714"
                           xFract="0.22604551"
                           y3="5.34073"
                           yFract="0.73741281"
                           z3="3.65205"
                           zFract="0.18979059"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.19273"
                           xFract="0.99312477"
                           y3="5.47213"
                           yFract="0.75555566"
                           z3="5.23046"
                           zFract="0.27181777"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.89327"
                           xFract="0.26141025"
                           y3="3.73115"
                           yFract="0.51517261"
                           z3="5.32567"
                           zFract="0.27676567"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.18369"
                           xFract="0.99187659"
                           y3="3.78936"
                           yFract="0.52320986"
                           z3="7.15322"
                           zFract="0.37174021"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.6242"
                           xFract="0.22425884"
                           y3="5.83986"
                           yFract="0.8063294"
                           z3="6.80655"
                           zFract="0.35372439"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.54523"
                           xFract="0.489502"
                           y3="7.19696"
                           yFract="0.99370882"
                           z3="3.58387"
                           zFract="0.1862474"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.26538"
                           xFract="0.72700898"
                           y3="1.70255"
                           yFract="0.23507689"
                           z3="3.54159"
                           zFract="0.18405018"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.77777"
                           xFract="0.52160959"
                           y3="1.92161"
                           yFract="0.26532325"
                           z3="5.4678"
                           zFract="0.28415191"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.48345"
                           xFract="0.75711865"
                           y3="0.02567"
                           yFract="0.00354434"
                           z3="5.41555"
                           zFract="0.28143657"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.71794"
                           xFract="0.51334866"
                           y3="7.15054"
                           yFract="0.98729946"
                           z3="7.17953"
                           zFract="0.3731075"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.61347"
                           xFract="0.77507096"
                           y3="1.83623"
                           yFract="0.25353454"
                           z3="7.1200"
                           zFract="0.37001383"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.71169"
                           xFract="0.5124857"
                           y3="3.72783"
                           yFract="0.51471421"
                           z3="3.46455"
                           zFract="0.18004655"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.41734"
                           xFract="0.74799062"
                           y3="5.66029"
                           yFract="0.78153555"
                           z3="3.67441"
                           zFract="0.1909526"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.56382"
                           xFract="0.49206879"
                           y3="5.36201"
                           yFract="0.74035102"
                           z3="5.34034"
                           zFract="0.27752804"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.43897"
                           xFract="0.75097715"
                           y3="3.74715"
                           yFract="0.51738179"
                           z3="5.25478"
                           zFract="0.27308164"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.24927"
                           xFract="0.4486378"
                           y3="3.84405"
                           yFract="0.5307611"
                           z3="7.51178"
                           zFract="0.39037394"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.50715"
                           xFract="0.76039099"
                           y3="5.39723"
                           yFract="0.74521396"
                           z3="7.05488"
                           zFract="0.36662966"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a37" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s4s5;;s5s6;s7;s8;s2s3;s11;s11s12;s2s3s6s11s12s13;s7;s13s14;s15;s6s16;s7s17;s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s16;s7s15s23s24;s6s8s18s26;s7s9s26s27;s20;s7s9s19s27s28;s2s12s14s22s23;s31;s12s14s25s31s32;s15s22s23s26s31s32s33;s6s14s16s18s23s26s33s34;s15s17s25s33s35;s16s18s20s25s29s35s36;s7s15s17s19s26s27s30s35s36s37;s10s18s20s37;s17s19s29s37s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.212">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.24928"
                           xFract="0.03441894"
                           y3="0.11504"
                           yFract="0.01588397"
                           z3="3.69127"
                           zFract="0.19182879"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.96241"
                           xFract="0.27095664"
                           y3="1.94422"
                           yFract="0.26844509"
                           z3="3.56699"
                           zFract="0.18537017"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.2149"
                           xFract="0.99618586"
                           y3="2.01712"
                           yFract="0.27851064"
                           z3="5.28038"
                           zFract="0.27441203"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.94685"
                           xFract="0.26880822"
                           y3="0.33294"
                           yFract="0.04597016"
                           z3="5.39685"
                           zFract="0.28046477"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21531"
                           xFract="0.99624247"
                           y3="0.15104"
                           yFract="0.02085461"
                           z3="7.04373"
                           zFract="0.36605021"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.72644"
                           xFract="0.23837546"
                           y3="1.83545"
                           yFract="0.25342684"
                           z3="7.37169"
                           zFract="0.38309371"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.0542"
                           xFract="0.97399746"
                           y3="3.6311"
                           yFract="0.50135837"
                           z3="3.46636"
                           zFract="0.18014061"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.6392"
                           xFract="0.22632994"
                           y3="5.36009"
                           yFract="0.74008591"
                           z3="3.64871"
                           zFract="0.18961702"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.19406"
                           xFract="0.99330841"
                           y3="5.46369"
                           yFract="0.75439032"
                           z3="5.24577"
                           zFract="0.27261341"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.89217"
                           xFract="0.26125837"
                           y3="3.7296"
                           yFract="0.5149586"
                           z3="5.32107"
                           zFract="0.27652661"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.16833"
                           xFract="0.98975578"
                           y3="3.78782"
                           yFract="0.52299723"
                           z3="7.15554"
                           zFract="0.37186078"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.62471"
                           xFract="0.22432925"
                           y3="5.82864"
                           yFract="0.80478021"
                           z3="6.82149"
                           zFract="0.35450079"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.55243"
                           xFract="0.49049613"
                           y3="7.20042"
                           yFract="0.99418656"
                           z3="3.57768"
                           zFract="0.18592571"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.25975"
                           xFract="0.72623163"
                           y3="1.71486"
                           yFract="0.23677657"
                           z3="3.53807"
                           zFract="0.18386725"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.75784"
                           xFract="0.51885779"
                           y3="1.93284"
                           yFract="0.26687381"
                           z3="5.46469"
                           zFract="0.28399029"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4951"
                           xFract="0.75872721"
                           y3="0.02557"
                           yFract="0.00353054"
                           z3="5.42228"
                           zFract="0.28178632"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.71155"
                           xFract="0.51246637"
                           y3="7.16359"
                           yFract="0.98910131"
                           z3="7.17937"
                           zFract="0.37309918"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.61064"
                           xFract="0.77468021"
                           y3="1.83356"
                           yFract="0.25316589"
                           z3="7.11771"
                           zFract="0.36989482"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.71525"
                           xFract="0.51297724"
                           y3="3.73414"
                           yFract="0.51558545"
                           z3="3.47989"
                           zFract="0.18084374"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.41576"
                           xFract="0.74777246"
                           y3="5.65503"
                           yFract="0.78080929"
                           z3="3.67651"
                           zFract="0.19106173"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.55779"
                           xFract="0.4912362"
                           y3="5.35167"
                           yFract="0.73892334"
                           z3="5.35564"
                           zFract="0.27832316"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.43339"
                           xFract="0.7502067"
                           y3="3.75407"
                           yFract="0.51833725"
                           z3="5.25663"
                           zFract="0.27317778"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.26197"
                           xFract="0.45039133"
                           y3="3.84966"
                           yFract="0.53153569"
                           z3="7.51069"
                           zFract="0.3903173"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.49091"
                           xFract="0.75814868"
                           y3="5.40272"
                           yFract="0.74597198"
                           z3="7.06496"
                           zFract="0.3671535"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a37" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s4s5;;s5s6;s7;s8;s2s3;s11;s11s12;s2s3s6s11s12s13;s7;s13s14;s15;s6s16;s7s17;s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s16;s7s15s23s24;s6s8s18s26;s7s9s26s27;s20;s7s9s19s27s28;s2s12s14s22s23;s31;s12s14s25s31s32;s15s22s23s26s31s32s33;s6s14s16s18s23s26s27s33s34;s15s17s25s33s35;s16s18s20s25s29s35s36;s7s15s17s19s26s27s30s35s36s37;s10s18s20s37;s17s19s29s37s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.213">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.25713"
                           xFract="0.03550282"
                           y3="0.10437"
                           yFract="0.01441072"
                           z3="3.70481"
                           zFract="0.19253243"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.97118"
                           xFract="0.27216755"
                           y3="1.93257"
                           yFract="0.26683653"
                           z3="3.56426"
                           zFract="0.1852283"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.22283"
                           xFract="0.99728078"
                           y3="2.02107"
                           yFract="0.27905603"
                           z3="5.27921"
                           zFract="0.27435122"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.93612"
                           xFract="0.26732669"
                           y3="0.33157"
                           yFract="0.045781"
                           z3="5.39295"
                           zFract="0.28026209"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21998"
                           xFract="0.99688727"
                           y3="0.15395"
                           yFract="0.0212564"
                           z3="7.04685"
                           zFract="0.36621235"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.73315"
                           xFract="0.23930193"
                           y3="1.84232"
                           yFract="0.25437541"
                           z3="7.37129"
                           zFract="0.38307293"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.06588"
                           xFract="0.97561016"
                           y3="3.62763"
                           yFract="0.50087925"
                           z3="3.48443"
                           zFract="0.18107968"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.64285"
                           xFract="0.2268339"
                           y3="5.38023"
                           yFract="0.74286671"
                           z3="3.64419"
                           zFract="0.18938212"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.19517"
                           xFract="0.99346167"
                           y3="5.45505"
                           yFract="0.75319737"
                           z3="5.26202"
                           zFract="0.27345789"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.89021"
                           xFract="0.26098774"
                           y3="3.72652"
                           yFract="0.51453333"
                           z3="5.31764"
                           zFract="0.27634836"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.15412"
                           xFract="0.98779376"
                           y3="3.78559"
                           yFract="0.52268933"
                           z3="7.15763"
                           zFract="0.37196939"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.62642"
                           xFract="0.22456536"
                           y3="5.81519"
                           yFract="0.80292312"
                           z3="6.83833"
                           zFract="0.35537594"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.55949"
                           xFract="0.49147093"
                           y3="7.2040"
                           yFract="0.99468086"
                           z3="3.57169"
                           zFract="0.18561442"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.25542"
                           xFract="0.72563377"
                           y3="1.72777"
                           yFract="0.2385591"
                           z3="3.53514"
                           zFract="0.18371498"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.73728"
                           xFract="0.516019"
                           y3="1.94447"
                           yFract="0.26847961"
                           z3="5.46217"
                           zFract="0.28385933"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.50602"
                           xFract="0.76023497"
                           y3="0.02606"
                           yFract="0.00359819"
                           z3="5.42883"
                           zFract="0.28212671"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.70506"
                           xFract="0.51157028"
                           y3="7.17722"
                           yFract="0.99098325"
                           z3="7.17901"
                           zFract="0.37308048"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.60666"
                           xFract="0.77413068"
                           y3="1.83187"
                           yFract="0.25293254"
                           z3="7.11572"
                           zFract="0.36979141"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.71831"
                           xFract="0.51339975"
                           y3="3.74008"
                           yFract="0.51640561"
                           z3="3.49617"
                           zFract="0.18168978"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.41426"
                           xFract="0.74756535"
                           y3="5.64895"
                           yFract="0.7799698"
                           z3="3.67731"
                           zFract="0.19110331"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.55239"
                           xFract="0.49049061"
                           y3="5.34245"
                           yFract="0.7376503"
                           z3="5.37164"
                           zFract="0.27915465"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.42741"
                           xFract="0.74938102"
                           y3="3.7602"
                           yFract="0.51918364"
                           z3="5.25944"
                           zFract="0.27332381"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.27505"
                           xFract="0.45219733"
                           y3="3.85545"
                           yFract="0.53233514"
                           z3="7.50839"
                           zFract="0.39019777"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.47368"
                           xFract="0.75576967"
                           y3="5.4088"
                           yFract="0.74681147"
                           z3="7.07549"
                           zFract="0.36770072"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a37" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s4s5;;s5s6;s7;s8;s2s3;s11;s11s12;s2s3s6s11s12s13;s7;s13s14;s15;s6s16;s7s17;s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s16;s7s15s23s24;s6s8s18s26;s7s9s26s27;s20;s7s9s19s27s28;s2s12s14s22s23;s31;s12s14s25s31s32;s15s22s23s26s31s32s33;s6s14s16s18s23s26s27s33s34;s15s17s25s33s35;s16s18s20s25s29s35s36;s7s15s17s19s26s27s30s35s36s37;s10s18s20s37;s17s19s29s37s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.214">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.26345"
                           xFract="0.03637544"
                           y3="0.09391"
                           yFract="0.01296647"
                           z3="3.71771"
                           zFract="0.19320283"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.97935"
                           xFract="0.27329561"
                           y3="1.92093"
                           yFract="0.26522936"
                           z3="3.56176"
                           zFract="0.18509838"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.23122"
                           xFract="0.99843922"
                           y3="2.02466"
                           yFract="0.27955171"
                           z3="5.27852"
                           zFract="0.27431537"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.92527"
                           xFract="0.2658286"
                           y3="0.33007"
                           yFract="0.04557389"
                           z3="5.38916"
                           zFract="0.28006513"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22469"
                           xFract="0.9975376"
                           y3="0.15676"
                           yFract="0.02164439"
                           z3="7.05039"
                           zFract="0.36639632"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.74016"
                           xFract="0.24026983"
                           y3="1.84964"
                           yFract="0.25538611"
                           z3="7.37012"
                           zFract="0.38301212"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.07883"
                           xFract="0.97739821"
                           y3="3.62411"
                           yFract="0.50039323"
                           z3="3.50307"
                           zFract="0.18204836"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.64811"
                           xFract="0.22756017"
                           y3="5.40095"
                           yFract="0.74572759"
                           z3="3.63862"
                           zFract="0.18909266"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.19608"
                           xFract="0.99358732"
                           y3="5.44623"
                           yFract="0.75197956"
                           z3="5.27912"
                           zFract="0.27434655"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.88728"
                           xFract="0.26058319"
                           y3="3.72198"
                           yFract="0.51390648"
                           z3="5.31532"
                           zFract="0.2762278"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.14104"
                           xFract="0.98598776"
                           y3="3.78268"
                           yFract="0.52228753"
                           z3="7.1595"
                           zFract="0.37206658"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.62931"
                           xFract="0.22496439"
                           y3="5.79967"
                           yFract="0.80078023"
                           z3="6.8570"
                           zFract="0.35634618"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.56643"
                           xFract="0.49242916"
                           y3="7.20765"
                           yFract="0.99518483"
                           z3="3.56602"
                           zFract="0.18531976"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.25244"
                           xFract="0.72522231"
                           y3="1.7412"
                           yFract="0.24041342"
                           z3="3.53289"
                           zFract="0.18359806"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.71623"
                           xFract="0.51311256"
                           y3="1.95641"
                           yFract="0.2701282"
                           z3="5.46029"
                           zFract="0.28376163"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.51612"
                           xFract="0.76162951"
                           y3="0.02716"
                           yFract="0.00375007"
                           z3="5.43509"
                           zFract="0.28245203"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.69846"
                           xFract="0.51065899"
                           y3="7.19146"
                           yFract="0.99294942"
                           z3="7.17841"
                           zFract="0.37304929"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.60152"
                           xFract="0.77342098"
                           y3="1.83115"
                           yFract="0.25283313"
                           z3="7.11397"
                           zFract="0.36970046"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.72076"
                           xFract="0.51373803"
                           y3="3.74565"
                           yFract="0.51717468"
                           z3="3.51319"
                           zFract="0.18257428"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.41289"
                           xFract="0.74737619"
                           y3="5.64212"
                           yFract="0.77902676"
                           z3="3.67687"
                           zFract="0.19108044"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.54767"
                           xFract="0.4898389"
                           y3="5.3345"
                           yFract="0.73655262"
                           z3="5.3883"
                           zFract="0.28002044"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.4211"
                           xFract="0.74850977"
                           y3="3.76547"
                           yFract="0.51991129"
                           z3="5.26329"
                           zFract="0.27352389"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.28852"
                           xFract="0.45405718"
                           y3="3.86138"
                           yFract="0.53315391"
                           z3="7.50491"
                           zFract="0.39001692"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.45554"
                           xFract="0.75326502"
                           y3="5.41544"
                           yFract="0.74772828"
                           z3="7.08647"
                           zFract="0.36827133"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a37" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s4s5;;s5s6;s7;s8;s2s3;s11;s11s12;s2s3s6s11s12s13;s7;s13s14;s15;s6s16;s7s17;s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s16;s7s15s23s24;s6s8s18s26;s7s9s26s27;s20;s7s9s19s27s28;s2s12s14s22s23;s31;s12s14s16s25s31s32;s15s22s23s26s31s32s33;s6s14s16s18s23s26s27s33s34;s15s17s25s33s35;s16s18s20s25s29s35s36;s7s15s17s19s26s27s30s35s36s37;s10s18s20s37;s17s19s29s37s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.215">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.26804"
                           xFract="0.0370092"
                           y3="0.08378"
                           yFract="0.01156779"
                           z3="3.72984"
                           zFract="0.1938332"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.98687"
                           xFract="0.27433392"
                           y3="1.90942"
                           yFract="0.26364013"
                           z3="3.55945"
                           zFract="0.18497833"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.23996"
                           xFract="0.99964598"
                           y3="2.02785"
                           yFract="0.27999217"
                           z3="5.27839"
                           zFract="0.27430861"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.91442"
                           xFract="0.2643305"
                           y3="0.32829"
                           yFract="0.04532812"
                           z3="5.38571"
                           zFract="0.27988584"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22951"
                           xFract="0.99820311"
                           y3="0.15942"
                           yFract="0.02201166"
                           z3="7.05436"
                           zFract="0.36660263"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.74746"
                           xFract="0.24127776"
                           y3="1.85742"
                           yFract="0.25646032"
                           z3="7.36817"
                           zFract="0.38291079"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.09295"
                           xFract="0.97934781"
                           y3="3.62066"
                           yFract="0.49991688"
                           z3="3.52202"
                           zFract="0.18303316"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.6550"
                           xFract="0.2285115"
                           y3="5.42201"
                           yFract="0.74863542"
                           z3="3.63217"
                           zFract="0.18875746"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.19682"
                           xFract="0.99368949"
                           y3="5.43731"
                           yFract="0.75074794"
                           z3="5.29696"
                           zFract="0.27527366"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.88334"
                           xFract="0.26003918"
                           y3="3.71608"
                           yFract="0.51309184"
                           z3="5.31405"
                           zFract="0.2761618"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.12908"
                           xFract="0.9843364"
                           y3="3.77912"
                           yFract="0.52179599"
                           z3="7.16118"
                           zFract="0.37215388"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.63334"
                           xFract="0.22552083"
                           y3="5.78226"
                           yFract="0.79837637"
                           z3="6.87739"
                           zFract="0.35740582"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.57325"
                           xFract="0.49337082"
                           y3="7.21133"
                           yFract="0.99569294"
                           z3="3.56079"
                           zFract="0.18504797"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.25086"
                           xFract="0.72500416"
                           y3="1.75507"
                           yFract="0.2423285"
                           z3="3.5314"
                           zFract="0.18352062"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.69485"
                           xFract="0.51016055"
                           y3="1.96859"
                           yFract="0.27180994"
                           z3="5.45908"
                           zFract="0.28369875"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.52528"
                           xFract="0.76289426"
                           y3="0.02885"
                           yFract="0.00398342"
                           z3="5.44094"
                           zFract="0.28275605"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.69171"
                           xFract="0.509727"
                           y3="7.2063"
                           yFract="0.99499843"
                           z3="7.17756"
                           zFract="0.37300512"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.5952"
                           xFract="0.77254835"
                           y3="1.83139"
                           yFract="0.25286627"
                           z3="7.11246"
                           zFract="0.36962199"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.72254"
                           xFract="0.5139838"
                           y3="3.75081"
                           yFract="0.51788713"
                           z3="3.53077"
                           zFract="0.18348788"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.41172"
                           xFract="0.74721465"
                           y3="5.63461"
                           yFract="0.77798983"
                           z3="3.67527"
                           zFract="0.19099729"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.54363"
                           xFract="0.48928108"
                           y3="5.32797"
                           yFract="0.735651"
                           z3="5.40554"
                           zFract="0.28091637"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.41454"
                           xFract="0.74760401"
                           y3="3.76979"
                           yFract="0.52050777"
                           z3="5.26825"
                           zFract="0.27378165"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.30238"
                           xFract="0.45597087"
                           y3="3.86738"
                           yFract="0.53398235"
                           z3="7.50028"
                           zFract="0.38977631"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.4366"
                           xFract="0.75064991"
                           y3="5.42261"
                           yFract="0.74871826"
                           z3="7.09789"
                           zFract="0.36886481"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
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                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a37" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s4s5;;s5s6;s7;s8;s2s3;s11;s11s12;s2s3s6s11s12s13;s7;s13s14;s15;s6s16;s7s17;s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s16;s7s15s23s24;s6s8s18s26;s7s9s26s27;s20;s7s9s19s27s28;s2s12s14s22s23;s31;s12s14s16s25s31s32;s15s22s23s26s31s32s33;s6s14s16s18s23s26s27s33s34;s15s17s25s33s35;s16s18s20s25s29s35s36;s7s15s17s19s26s27s30s35s36s37;s10s18s20s37;s17s19s29s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.216">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.27069"
                           xFract="0.03737509"
                           y3="0.07411"
                           yFract="0.01023262"
                           z3="3.74106"
                           zFract="0.19441628"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.99363"
                           xFract="0.2752673"
                           y3="1.89815"
                           yFract="0.26208405"
                           z3="3.5573"
                           zFract="0.1848666"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.00645"
                           xFract="0.00089057"
                           y3="2.03053"
                           yFract="0.28036221"
                           z3="5.27892"
                           zFract="0.27433615"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.90371"
                           xFract="0.26285174"
                           y3="0.32605"
                           yFract="0.04501884"
                           z3="5.38283"
                           zFract="0.27973617"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23451"
                           xFract="0.99889348"
                           y3="0.16192"
                           yFract="0.02235685"
                           z3="7.05878"
                           zFract="0.36683233"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.75501"
                           xFract="0.24232022"
                           y3="1.86563"
                           yFract="0.2575939"
                           z3="7.36543"
                           zFract="0.38276839"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.10815"
                           xFract="0.98144652"
                           y3="3.61736"
                           yFract="0.49946124"
                           z3="3.54106"
                           zFract="0.18402264"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.66351"
                           xFract="0.2296865"
                           y3="5.44314"
                           yFract="0.75155291"
                           z3="3.62502"
                           zFract="0.18838589"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.19743"
                           xFract="0.99377372"
                           y3="5.42837"
                           yFract="0.74951357"
                           z3="5.31541"
                           zFract="0.27623247"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.87835"
                           xFract="0.25935019"
                           y3="3.70895"
                           yFract="0.51210738"
                           z3="5.31376"
                           zFract="0.27614673"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.11822"
                           xFract="0.98283692"
                           y3="3.77495"
                           yFract="0.52122023"
                           z3="7.16271"
                           zFract="0.37223339"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.63844"
                           xFract="0.226225"
                           y3="5.76319"
                           yFract="0.79574331"
                           z3="6.89941"
                           zFract="0.35855016"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.57997"
                           xFract="0.49429867"
                           y3="7.21499"
                           yFract="0.99619829"
                           z3="3.55609"
                           zFract="0.18480372"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.25068"
                           xFract="0.7249793"
                           y3="1.76928"
                           yFract="0.24429053"
                           z3="3.53075"
                           zFract="0.18348684"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.67332"
                           xFract="0.50718783"
                           y3="1.98091"
                           yFract="0.273511"
                           z3="5.45858"
                           zFract="0.28367277"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.53343"
                           xFract="0.76401956"
                           y3="0.03112"
                           yFract="0.00429684"
                           z3="5.4463"
                           zFract="0.2830346"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.68481"
                           xFract="0.50877429"
                           y3="7.22172"
                           yFract="0.99712752"
                           z3="7.1764"
                           zFract="0.37294484"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.58769"
                           xFract="0.77151142"
                           y3="1.83256"
                           yFract="0.25302781"
                           z3="7.11114"
                           zFract="0.36955339"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.72354"
                           xFract="0.51412187"
                           y3="3.75558"
                           yFract="0.51854574"
                           z3="3.54866"
                           zFract="0.1844176"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.4108"
                           xFract="0.74708762"
                           y3="5.62651"
                           yFract="0.77687143"
                           z3="3.67258"
                           zFract="0.1908575"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.54027"
                           xFract="0.48881716"
                           y3="5.3230"
                           yFract="0.73496477"
                           z3="5.42325"
                           zFract="0.28183673"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.4078"
                           xFract="0.7466734"
                           y3="3.77309"
                           yFract="0.52096341"
                           z3="5.27435"
                           zFract="0.27409866"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.31661"
                           xFract="0.45793566"
                           y3="3.87341"
                           yFract="0.53481493"
                           z3="7.49455"
                           zFract="0.38947853"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.41699"
                           xFract="0.74794229"
                           y3="5.43027"
                           yFract="0.74977591"
                           z3="7.10972"
                           zFract="0.3694796"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a30" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a37" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s4s5;s5s6;s5s6s7;;s8;s2s3;s11;s11s12;s2s3s6s11s12s13;;s13s14;s15;s6s7s16;s17;s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s16;s15s23s24;s6s8s18s26;s9s26;s20;s9s19s27s28;s2s12s14s22s23;s31;s12s14s16s25s31s32;s15s22s23s26s31s32s33;s6s14s16s18s23s26s27s33s34;s15s17s25s33s35;s16s18s20s25s29s35s36;s15s17s19s26s27s30s35s36s37;s10s18s20s37;s17s19s29s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.217">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.27121"
                           xFract="0.03744689"
                           y3="0.06502"
                           yFract="0.00897753"
                           z3="3.75122"
                           zFract="0.19494428"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.99957"
                           xFract="0.27608745"
                           y3="1.88721"
                           yFract="0.26057352"
                           z3="3.55528"
                           zFract="0.18476162"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.0156"
                           xFract="0.00215395"
                           y3="2.03263"
                           yFract="0.28065216"
                           z3="5.28022"
                           zFract="0.27440371"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.89331"
                           xFract="0.26141577"
                           y3="0.32321"
                           yFract="0.04462671"
                           z3="5.38072"
                           zFract="0.27962652"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23973"
                           xFract="0.99961422"
                           y3="0.16424"
                           yFract="0.02267718"
                           z3="7.06364"
                           zFract="0.3670849"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.76279"
                           xFract="0.24339443"
                           y3="1.87426"
                           yFract="0.25878547"
                           z3="7.3619"
                           zFract="0.38258495"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.1243"
                           xFract="0.98367641"
                           y3="3.61435"
                           yFract="0.49904564"
                           z3="3.55992"
                           zFract="0.18500276"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.6736"
                           xFract="0.23107966"
                           y3="5.46405"
                           yFract="0.75444003"
                           z3="3.61737"
                           zFract="0.18798833"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.19795"
                           xFract="0.99384552"
                           y3="5.41951"
                           yFract="0.74829024"
                           z3="5.33433"
                           zFract="0.27721571"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.8723"
                           xFract="0.25851485"
                           y3="3.7008"
                           yFract="0.51098208"
                           z3="5.31438"
                           zFract="0.27617895"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.10842"
                           xFract="0.9814838"
                           y3="3.77021"
                           yFract="0.52056576"
                           z3="7.16413"
                           zFract="0.37230719"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.64452"
                           xFract="0.22706449"
                           y3="5.74266"
                           yFract="0.79290866"
                           z3="6.92291"
                           zFract="0.35977141"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.58662"
                           xFract="0.49521686"
                           y3="7.21859"
                           yFract="0.99669535"
                           z3="3.55203"
                           zFract="0.18459273"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.25193"
                           xFract="0.72515189"
                           y3="1.78371"
                           yFract="0.24628293"
                           z3="3.53099"
                           zFract="0.18349932"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.65184"
                           xFract="0.50422201"
                           y3="1.99324"
                           yFract="0.27521345"
                           z3="5.45882"
                           zFract="0.28368524"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.5405"
                           xFract="0.76499574"
                           y3="0.03391"
                           yFract="0.00468207"
                           z3="5.45105"
                           zFract="0.28328144"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.67775"
                           xFract="0.50779949"
                           y3="7.23769"
                           yFract="0.99933255"
                           z3="7.17493"
                           zFract="0.37286844"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.57903"
                           xFract="0.77031571"
                           y3="1.83463"
                           yFract="0.25331362"
                           z3="7.10999"
                           zFract="0.36949363"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.7237"
                           xFract="0.51414396"
                           y3="3.75993"
                           yFract="0.51914636"
                           z3="3.56663"
                           zFract="0.18535146"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.41019"
                           xFract="0.74700339"
                           y3="5.61789"
                           yFract="0.77568124"
                           z3="3.66892"
                           zFract="0.19066729"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.53756"
                           xFract="0.48844298"
                           y3="5.31972"
                           yFract="0.73451189"
                           z3="5.44131"
                           zFract="0.28277527"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.4010"
                           xFract="0.7457345"
                           y3="3.77533"
                           yFract="0.52127269"
                           z3="5.28164"
                           zFract="0.27447751"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.3312"
                           xFract="0.45995015"
                           y3="3.87936"
                           yFract="0.53563647"
                           z3="7.48777"
                           zFract="0.38912619"/>
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                           id="a40"
                           x3="5.39686"
                           xFract="0.74516287"
                           y3="5.43836"
                           yFract="0.75089292"
                           z3="7.12193"
                           zFract="0.37011413"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
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                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
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                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
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                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a37" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a37" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s4s5;s5s6;s5s6s7;;s8;s2s3;s11;s11s12;s2s3s6s11s12s13;;s13s14;s15;s6s7s16;s17;s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s16;s15s23s24;s6s8s10s18s26;s9s26;s20;s9s19s27s28;s2s12s14s22s23;s31;s12s14s16s25s31s32;s15s22s23s26s31s32s33;s6s14s16s18s23s26s27s33s34;s15s17s25s33s35;s16s18s20s25s29s35s36;s15s17s19s26s27s30s35s36s37;s10s18s20s37;s17s19s29s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.218">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.26943"
                           xFract="0.03720112"
                           y3="0.05662"
                           yFract="0.00781772"
                           z3="3.76019"
                           zFract="0.19541044"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.0046"
                           xFract="0.27678196"
                           y3="1.87672"
                           yFract="0.25912513"
                           z3="3.55336"
                           zFract="0.18466185"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.02475"
                           xFract="0.00341732"
                           y3="2.03404"
                           yFract="0.28084684"
                           z3="5.28238"
                           zFract="0.27451596"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.88335"
                           xFract="0.26004056"
                           y3="0.31964"
                           yFract="0.04413379"
                           z3="5.37959"
                           zFract="0.27956779"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00268"
                           xFract="0.00037004"
                           y3="0.16636"
                           yFract="0.02296989"
                           z3="7.06894"
                           zFract="0.36736033"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.77075"
                           xFract="0.24449349"
                           y3="1.88329"
                           yFract="0.26003228"
                           z3="7.3576"
                           zFract="0.38236148"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.14127"
                           xFract="0.98601951"
                           y3="3.61174"
                           yFract="0.49868526"
                           z3="3.57833"
                           zFract="0.18595949"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.68525"
                           xFract="0.23268822"
                           y3="5.48444"
                           yFract="0.75725534"
                           z3="3.6094"
                           zFract="0.18757415"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.19843"
                           xFract="0.99391179"
                           y3="5.41085"
                           yFract="0.74709452"
                           z3="5.35357"
                           zFract="0.27821558"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.86521"
                           xFract="0.25753591"
                           y3="3.69184"
                           yFract="0.50974495"
                           z3="5.31586"
                           zFract="0.27625586"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.09966"
                           xFract="0.98027428"
                           y3="3.76495"
                           yFract="0.51983949"
                           z3="7.16548"
                           zFract="0.37237735"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.65145"
                           xFract="0.22802134"
                           y3="5.72093"
                           yFract="0.78990832"
                           z3="6.94775"
                           zFract="0.3610623"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.59321"
                           xFract="0.49612676"
                           y3="7.22209"
                           yFract="0.99717861"
                           z3="3.54871"
                           zFract="0.18442019"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.2546"
                           xFract="0.72552055"
                           y3="1.79825"
                           yFract="0.24829051"
                           z3="3.53218"
                           zFract="0.18356116"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.63061"
                           xFract="0.50129071"
                           y3="2.00545"
                           yFract="0.27689932"
                           z3="5.45983"
                           zFract="0.28373773"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.54642"
                           xFract="0.76581313"
                           y3="0.03719"
                           yFract="0.00513495"
                           z3="5.45512"
                           zFract="0.28349296"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.67052"
                           xFract="0.50680122"
                           y3="0.01166"
                           yFract="0.00160994"
                           z3="7.17313"
                           zFract="0.3727749"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.56924"
                           xFract="0.76896397"
                           y3="1.83755"
                           yFract="0.2537168"
                           z3="7.10898"
                           zFract="0.36944114"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.72294"
                           xFract="0.51403903"
                           y3="3.76389"
                           yFract="0.51969313"
                           z3="3.58444"
                           zFract="0.18627702"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.40995"
                           xFract="0.74697026"
                           y3="5.60885"
                           yFract="0.77443306"
                           z3="3.6644"
                           zFract="0.1904324"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.53543"
                           xFract="0.48814888"
                           y3="5.3182"
                           yFract="0.73430202"
                           z3="5.45955"
                           zFract="0.28372317"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.39423"
                           xFract="0.74479974"
                           y3="3.77647"
                           yFract="0.5214301"
                           z3="5.29013"
                           zFract="0.27491872"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.34611"
                           xFract="0.46200882"
                           y3="3.88512"
                           yFract="0.53643177"
                           z3="7.48005"
                           zFract="0.38872499"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.37642"
                           xFract="0.74234065"
                           y3="5.44683"
                           yFract="0.7520624"
                           z3="7.13447"
                           zFract="0.37076581"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s4s5;s5s6;s5s6s7;s7s8;s8s9;s2s3;s11;s11s12;s2s3s6s11s12s13;;s13s14;s15;s6s7s16;s17;s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s16;s15s23s24;s6s8s10s18s26;s26;s8s10s27s28;s19s27s28s29;s2s12s14s22s23;s31;s12s14s16s25s31s32;s15s22s23s26s31s32s33;s6s14s16s18s23s26s27s33s34;s15s17s25s33s35;s16s18s20s35s36;s15s17s19s26s27s30s35s36s37;s10s18s20s37;s17s19s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.219">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.2652"
                           xFract="0.03661707"
                           y3="0.04901"
                           yFract="0.00676698"
                           z3="3.76786"
                           zFract="0.19580903"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.00863"
                           xFract="0.2773384"
                           y3="1.86677"
                           yFract="0.2577513"
                           z3="3.55152"
                           zFract="0.18456622"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.03379"
                           xFract="0.0046655"
                           y3="2.03465"
                           yFract="0.28093107"
                           z3="5.28548"
                           zFract="0.27467706"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.8740"
                           xFract="0.25874957"
                           y3="0.31522"
                           yFract="0.0435235"
                           z3="5.3796"
                           zFract="0.27956831"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00842"
                           xFract="0.00116258"
                           y3="0.16824"
                           yFract="0.02322947"
                           z3="7.07467"
                           zFract="0.36765811"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.77885"
                           xFract="0.24561189"
                           y3="1.89267"
                           yFract="0.2613274"
                           z3="7.35255"
                           zFract="0.38209904"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.1589"
                           xFract="0.98845375"
                           y3="3.60964"
                           yFract="0.49839531"
                           z3="3.59604"
                           zFract="0.18687985"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.69838"
                           xFract="0.23450112"
                           y3="5.50401"
                           yFract="0.75995744"
                           z3="3.60131"
                           zFract="0.18715372"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.19892"
                           xFract="0.99397945"
                           y3="5.40252"
                           yFract="0.74594437"
                           z3="5.37296"
                           zFract="0.27922325"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.85714"
                           xFract="0.25642166"
                           y3="3.68233"
                           yFract="0.50843187"
                           z3="5.31814"
                           zFract="0.27637435"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.09192"
                           xFract="0.97920559"
                           y3="3.75923"
                           yFract="0.51904971"
                           z3="7.16683"
                           zFract="0.3724475"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.65911"
                           xFract="0.22907898"
                           y3="5.69824"
                           yFract="0.78677544"
                           z3="6.97373"
                           zFract="0.36241244"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.59978"
                           xFract="0.49703391"
                           y3="7.22547"
                           yFract="0.9976453"
                           z3="3.54619"
                           zFract="0.18428923"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.25863"
                           xFract="0.72607699"
                           y3="1.81279"
                           yFract="0.2502981"
                           z3="3.53433"
                           zFract="0.18367289"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.60984"
                           xFract="0.49842293"
                           y3="2.0174"
                           yFract="0.2785493"
                           z3="5.46162"
                           zFract="0.28383075"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.55116"
                           xFract="0.7664676"
                           y3="0.0409"
                           yFract="0.0056472"
                           z3="5.45846"
                           zFract="0.28366653"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.66312"
                           xFract="0.50577948"
                           y3="0.02859"
                           yFract="0.00394752"
                           z3="7.1710"
                           zFract="0.37266421"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.55839"
                           xFract="0.76746587"
                           y3="1.84126"
                           yFract="0.25422905"
                           z3="7.10809"
                           zFract="0.36939489"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.7212"
                           xFract="0.51379878"
                           y3="3.76745"
                           yFract="0.52018468"
                           z3="3.60186"
                           zFract="0.18718231"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.41013"
                           xFract="0.74699511"
                           y3="5.59946"
                           yFract="0.77313655"
                           z3="3.65915"
                           zFract="0.19015957"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.53383"
                           xFract="0.48792797"
                           y3="5.31852"
                           yFract="0.7343462"
                           z3="5.4778"
                           zFract="0.2846716"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.38761"
                           xFract="0.7438857"
                           y3="3.77649"
                           yFract="0.52143286"
                           z3="5.29981"
                           zFract="0.27542177"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.3613"
                           xFract="0.46410616"
                           y3="3.89057"
                           yFract="0.53718427"
                           z3="7.47149"
                           zFract="0.38828014"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.35588"
                           xFract="0.73950463"
                           y3="5.45563"
                           yFract="0.75327745"
                           z3="7.1473"
                           zFract="0.37143256"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s4s5;s5s6;s5s6s7;s7s8;s8s9;s2s3;s11;s11s12;s2s3s6s11s12s13;;s13s14;s15;s6s7s16;s17;s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s16;s15s23s24;s6s8s10s18s26;s26;s8s10s27s28;s19s27s28s29;s2s12s14s22s23;s31;s12s14s16s25s31s32;s15s22s23s26s31s32s33;s6s14s16s18s23s26s27s33s34;s15s17s25s33s35;s16s18s20s35s36;s15s17s19s26s27s30s35s36s37;s10s18s20s37;s17s19s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.220">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.25845"
                           xFract="0.03568507"
                           y3="0.04222"
                           yFract="0.00582946"
                           z3="3.77414"
                           zFract="0.19613539"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.01161"
                           xFract="0.27774986"
                           y3="1.85744"
                           yFract="0.25646308"
                           z3="3.54973"
                           zFract="0.1844732"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.04256"
                           xFract="0.0058764"
                           y3="2.03435"
                           yFract="0.28088965"
                           z3="5.28959"
                           zFract="0.27489065"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.86536"
                           xFract="0.25755662"
                           y3="0.30986"
                           yFract="0.04278343"
                           z3="5.38087"
                           zFract="0.27963431"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01443"
                           xFract="0.0019924"
                           y3="0.16987"
                           yFract="0.02345453"
                           z3="7.08079"
                           zFract="0.36797616"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.78703"
                           xFract="0.24674133"
                           y3="1.90236"
                           yFract="0.26266534"
                           z3="7.34681"
                           zFract="0.38180075"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.17703"
                           xFract="0.99095702"
                           y3="3.60816"
                           yFract="0.49819096"
                           z3="3.6128"
                           zFract="0.18775084"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.71289"
                           xFract="0.23650457"
                           y3="5.52252"
                           yFract="0.76251318"
                           z3="3.5933"
                           zFract="0.18673746"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.19945"
                           xFract="0.99405263"
                           y3="5.39467"
                           yFract="0.74486049"
                           z3="5.39235"
                           zFract="0.28023091"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.84816"
                           xFract="0.25518176"
                           y3="3.67253"
                           yFract="0.50707875"
                           z3="5.32118"
                           zFract="0.27653233"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.08515"
                           xFract="0.97827083"
                           y3="3.7531"
                           yFract="0.51820332"
                           z3="7.16821"
                           zFract="0.37251922"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.66733"
                           xFract="0.23021394"
                           y3="5.67486"
                           yFract="0.78354728"
                           z3="7.00069"
                           zFract="0.3638135"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.60636"
                           xFract="0.49794243"
                           y3="7.2287"
                           yFract="0.99809127"
                           z3="3.54456"
                           zFract="0.18420453"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.2640"
                           xFract="0.72681844"
                           y3="1.82719"
                           yFract="0.25228636"
                           z3="3.53745"
                           zFract="0.18383503"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.58975"
                           xFract="0.49564903"
                           y3="2.02893"
                           yFract="0.28014129"
                           z3="5.4642"
                           zFract="0.28396483"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.5547"
                           xFract="0.76695638"
                           y3="0.04495"
                           yFract="0.0062064"
                           z3="5.46101"
                           zFract="0.28379905"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.65556"
                           xFract="0.50473564"
                           y3="0.04591"
                           yFract="0.00633895"
                           z3="7.16855"
                           zFract="0.37253689"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.54655"
                           xFract="0.76583108"
                           y3="1.84567"
                           yFract="0.25483795"
                           z3="7.1073"
                           zFract="0.36935383"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.71845"
                           xFract="0.51341908"
                           y3="3.77063"
                           yFract="0.52062375"
                           z3="3.61866"
                           zFract="0.18805537"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.41078"
                           xFract="0.74708486"
                           y3="5.58981"
                           yFract="0.77180414"
                           z3="3.6533"
                           zFract="0.18985555"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.53269"
                           xFract="0.48777056"
                           y3="5.32071"
                           yFract="0.73464858"
                           z3="5.49583"
                           zFract="0.28560858"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.38122"
                           xFract="0.74300341"
                           y3="3.77541"
                           yFract="0.52128374"
                           z3="5.31066"
                           zFract="0.27598562"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.37675"
                           xFract="0.46623939"
                           y3="3.89556"
                           yFract="0.53787326"
                           z3="7.4622"
                           zFract="0.38779736"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.33546"
                           xFract="0.73668517"
                           y3="5.4647"
                           yFract="0.75452977"
                           z3="7.16036"
                           zFract="0.37211127"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s4s5;s5s6;s5s6s7;s7s8;s8s9;s2s3;s11;s11s12;s2s3s6s11s12s13;;s13s14;s15;s6s7s16;s17;s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s16;s15s23s24;s6s8s10s18s26;s26;s8s10s27s28;s19s27s28s29;s2s12s14s22s23;s31;s12s14s16s25s31s32;s15s22s23s26s31s32s33;s6s14s16s18s23s26s27s33s34;s15s17s25s33s35;s16s18s20s35s36;s15s17s19s26s27s30s35s36s37;s10s18s20s37;s17s19s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.221">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.24915"
                           xFract="0.03440099"
                           y3="0.03631"
                           yFract="0.00501345"
                           z3="3.77898"
                           zFract="0.19638692"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.01346"
                           xFract="0.27800529"
                           y3="1.8488"
                           yFract="0.25527012"
                           z3="3.5480"
                           zFract="0.1843833"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.05091"
                           xFract="0.00702932"
                           y3="2.03304"
                           yFract="0.28070877"
                           z3="5.29477"
                           zFract="0.27515985"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.85754"
                           xFract="0.25647689"
                           y3="0.30348"
                           yFract="0.04190252"
                           z3="5.38345"
                           zFract="0.27976839"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02068"
                           xFract="0.00285536"
                           y3="0.17123"
                           yFract="0.02364231"
                           z3="7.08729"
                           zFract="0.36831395"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.79521"
                           xFract="0.24787077"
                           y3="1.91233"
                           yFract="0.26404193"
                           z3="7.34042"
                           zFract="0.38146867"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.19547"
                           xFract="0.99350309"
                           y3="3.6074"
                           yFract="0.49808603"
                           z3="3.62841"
                           zFract="0.18856206"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.72865"
                           xFract="0.2386806"
                           y3="5.53971"
                           yFract="0.76488666"
                           z3="3.58553"
                           zFract="0.18633366"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.20006"
                           xFract="0.99413685"
                           y3="5.38742"
                           yFract="0.74385946"
                           z3="5.41158"
                           zFract="0.28123026"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.83838"
                           xFract="0.2538314"
                           y3="3.66275"
                           yFract="0.50572839"
                           z3="5.32494"
                           zFract="0.27672773"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.07932"
                           xFract="0.97746587"
                           y3="3.74661"
                           yFract="0.51730723"
                           z3="7.16971"
                           zFract="0.37259717"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.67597"
                           xFract="0.2314069"
                           y3="5.65104"
                           yFract="0.78025837"
                           z3="7.02843"
                           zFract="0.3652551"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61296"
                           xFract="0.49885371"
                           y3="7.23179"
                           yFract="0.99851792"
                           z3="3.54385"
                           zFract="0.18416763"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.2706"
                           xFract="0.72772973"
                           y3="1.84133"
                           yFract="0.25423872"
                           z3="3.54154"
                           zFract="0.18404758"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.57057"
                           xFract="0.49300078"
                           y3="2.03991"
                           yFract="0.28165733"
                           z3="5.46754"
                           zFract="0.2841384"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.55704"
                           xFract="0.76727947"
                           y3="0.04929"
                           yFract="0.00680564"
                           z3="5.46277"
                           zFract="0.28389051"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.64785"
                           xFract="0.5036711"
                           y3="0.06352"
                           yFract="0.00877042"
                           z3="7.16578"
                           zFract="0.37239294"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.5338"
                           xFract="0.76407065"
                           y3="1.85072"
                           yFract="0.25553523"
                           z3="7.1066"
                           zFract="0.36931746"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.71466"
                           xFract="0.51289578"
                           y3="3.77344"
                           yFract="0.52101174"
                           z3="3.63465"
                           zFract="0.18888634"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.41194"
                           xFract="0.74724502"
                           y3="5.57996"
                           yFract="0.77044412"
                           z3="3.64701"
                           zFract="0.18952867"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.53191"
                           xFract="0.48766286"
                           y3="5.32476"
                           yFract="0.73520778"
                           z3="5.51339"
                           zFract="0.28652114"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.37518"
                           xFract="0.74216944"
                           y3="3.77327"
                           yFract="0.52098826"
                           z3="5.32261"
                           zFract="0.27660664"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.39239"
                           xFract="0.46839886"
                           y3="3.89994"
                           yFract="0.53847802"
                           z3="7.45236"
                           zFract="0.38728599"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.31542"
                           xFract="0.73391818"
                           y3="5.47401"
                           yFract="0.75581524"
                           z3="7.17359"
                           zFract="0.37279881"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
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                     <bond atomRefs2="a1 a3" order="S"/>
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                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
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                     <bond atomRefs2="a4 a21" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s4s5;s5s6;s5s6s7;s7s8;s8s9;s2s3;s11;s11s12;s2s3s6s11s12s13;;s13s14;s15;s6s7s10s16;s17;s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s16;s15s23s24;s6s8s10s18s26;s26;s8s10s27s28;s19s27s28s29;s2s12s14s22s23;s31;s12s14s16s25s31s32;s15s22s23s26s31s32s33;s6s14s16s18s23s26s27s33s34;s15s17s25s33s34s35;s16s18s20s35s36;s15s17s19s26s27s30s35s36s37;s10s18s20s37;s17s19s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.222">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.23735"
                           xFract="0.03277172"
                           y3="0.03127"
                           yFract="0.00431756"
                           z3="3.78234"
                           zFract="0.19656153"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.01416"
                           xFract="0.27810194"
                           y3="1.8409"
                           yFract="0.25417934"
                           z3="3.54634"
                           zFract="0.18429703"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.05872"
                           xFract="0.00810767"
                           y3="2.03063"
                           yFract="0.28037601"
                           z3="5.30103"
                           zFract="0.27548517"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.8506"
                           xFract="0.25551866"
                           y3="0.29605"
                           yFract="0.04087663"
                           z3="5.38735"
                           zFract="0.27997107"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02713"
                           xFract="0.00374593"
                           y3="0.17232"
                           yFract="0.02379281"
                           z3="7.0941"
                           zFract="0.36866785"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.80332"
                           xFract="0.24899055"
                           y3="1.92252"
                           yFract="0.2654489"
                           z3="7.33347"
                           zFract="0.38110749"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.21403"
                           xFract="0.99606574"
                           y3="3.60743"
                           yFract="0.49809017"
                           z3="3.64268"
                           zFract="0.18930365"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.74549"
                           xFract="0.24100576"
                           y3="5.55541"
                           yFract="0.76705441"
                           z3="3.57818"
                           zFract="0.1859517"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.20077"
                           xFract="0.99423488"
                           y3="5.38094"
                           yFract="0.74296475"
                           z3="5.43049"
                           zFract="0.28221298"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.82795"
                           xFract="0.25239129"
                           y3="3.65329"
                           yFract="0.50442222"
                           z3="5.3294"
                           zFract="0.27695951"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.07439"
                           xFract="0.97678516"
                           y3="3.73983"
                           yFract="0.51637109"
                           z3="7.17139"
                           zFract="0.37268448"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.68485"
                           xFract="0.23263299"
                           y3="5.62701"
                           yFract="0.77694047"
                           z3="7.05676"
                           zFract="0.36672736"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61961"
                           xFract="0.4997719"
                           y3="7.23471"
                           yFract="0.99892109"
                           z3="3.54411"
                           zFract="0.18418114"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.27836"
                           xFract="0.72880117"
                           y3="1.8551"
                           yFract="0.25613999"
                           z3="3.54655"
                           zFract="0.18430794"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.55249"
                           xFract="0.49050442"
                           y3="2.05016"
                           yFract="0.28307259"
                           z3="5.4716"
                           zFract="0.28434939"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.55819"
                           xFract="0.76743826"
                           y3="0.05382"
                           yFract="0.00743111"
                           z3="5.46373"
                           zFract="0.2839404"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.64001"
                           xFract="0.5025886"
                           y3="0.08133"
                           yFract="0.01122951"
                           z3="7.16273"
                           zFract="0.37223443"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.52025"
                           xFract="0.76219975"
                           y3="1.85629"
                           yFract="0.25630429"
                           z3="7.10598"
                           zFract="0.36928524"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.70984"
                           xFract="0.51223027"
                           y3="3.77592"
                           yFract="0.52135416"
                           z3="3.64966"
                           zFract="0.18966639"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.41363"
                           xFract="0.74747837"
                           y3="5.56999"
                           yFract="0.76906752"
                           z3="3.64042"
                           zFract="0.1891862"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.53141"
                           xFract="0.48759383"
                           y3="5.33068"
                           yFract="0.73602518"
                           z3="5.53026"
                           zFract="0.28739785"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.36955"
                           xFract="0.74139209"
                           y3="3.77012"
                           yFract="0.52055333"
                           z3="5.33559"
                           zFract="0.27728119"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.40817"
                           xFract="0.47057766"
                           y3="3.90353"
                           yFract="0.53897371"
                           z3="7.44211"
                           zFract="0.38675332"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.29599"
                           xFract="0.73123541"
                           y3="5.48353"
                           yFract="0.7571297"
                           z3="7.18696"
                           zFract="0.37349362"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s4s5;s5s6;s5s6s7;s7s8;s7s8s9;s2s3;s11;s11s12;s2s3s6s11s12s13;;s13s14;s15;s6s7s10s16;s17;s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s16;s15s23s24;s6s8s10s18s26;s26;s8s10s27s28;s19s27s28s29;s2s12s14s22s23;s31;s12s14s16s25s31s32;s15s22s23s26s31s32s33;s6s14s16s18s26s27s33s34;s15s17s25s33s34s35;s16s18s20s35s36;s15s17s19s26s27s30s35s36s37;s10s18s20s37;s17s19s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.223">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.22318"
                           xFract="0.03081522"
                           y3="0.02708"
                           yFract="0.00373903"
                           z3="3.78424"
                           zFract="0.19666027"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.01368"
                           xFract="0.27803567"
                           y3="1.83374"
                           yFract="0.25319074"
                           z3="3.54475"
                           zFract="0.1842144"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.06584"
                           xFract="0.00909075"
                           y3="2.02705"
                           yFract="0.27988171"
                           z3="5.30837"
                           zFract="0.27586662"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.84458"
                           xFract="0.25468745"
                           y3="0.28753"
                           yFract="0.03970025"
                           z3="5.39253"
                           zFract="0.28024026"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03372"
                           xFract="0.00465584"
                           y3="0.17313"
                           yFract="0.02390465"
                           z3="7.10121"
                           zFract="0.36903735"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.81128"
                           xFract="0.25008961"
                           y3="1.93288"
                           yFract="0.26687934"
                           z3="7.32606"
                           zFract="0.3807224"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.23252"
                           xFract="0.99861871"
                           y3="3.6083"
                           yFract="0.49821029"
                           z3="3.65546"
                           zFract="0.1899678"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.7632"
                           xFract="0.24345104"
                           y3="5.56949"
                           yFract="0.76899849"
                           z3="3.57142"
                           zFract="0.18560039"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.2016"
                           xFract="0.99434948"
                           y3="5.37533"
                           yFract="0.74219015"
                           z3="5.44894"
                           zFract="0.28317179"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.81699"
                           xFract="0.25087801"
                           y3="3.64444"
                           yFract="0.50320027"
                           z3="5.33452"
                           zFract="0.27722559"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.07032"
                           xFract="0.97622321"
                           y3="3.73281"
                           yFract="0.51540181"
                           z3="7.17331"
                           zFract="0.37278426"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.6938"
                           xFract="0.23386875"
                           y3="5.60301"
                           yFract="0.77362671"
                           z3="7.08548"
                           zFract="0.36821989"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62636"
                           xFract="0.5007039"
                           y3="7.2375"
                           yFract="0.99930632"
                           z3="3.54535"
                           zFract="0.18424558"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.28715"
                           xFract="0.73001484"
                           y3="1.8684"
                           yFract="0.25797636"
                           z3="3.55245"
                           zFract="0.18461455"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.53571"
                           xFract="0.48818754"
                           y3="2.05955"
                           yFract="0.2843691"
                           z3="5.47632"
                           zFract="0.28459468"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.55819"
                           xFract="0.76743826"
                           y3="0.05849"
                           yFract="0.00807591"
                           z3="5.46394"
                           zFract="0.28395132"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63205"
                           xFract="0.50148954"
                           y3="0.09924"
                           yFract="0.01370241"
                           z3="7.15944"
                           zFract="0.37206346"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.50601"
                           xFract="0.76023359"
                           y3="1.86231"
                           yFract="0.2571355"
                           z3="7.10542"
                           zFract="0.36925613"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.70401"
                           xFract="0.5114253"
                           y3="3.77807"
                           yFract="0.52165102"
                           z3="3.66355"
                           zFract="0.19038823"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.41585"
                           xFract="0.74778489"
                           y3="5.55995"
                           yFract="0.76768127"
                           z3="3.63366"
                           zFract="0.1888349"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.53109"
                           xFract="0.48754964"
                           y3="5.33841"
                           yFract="0.73709248"
                           z3="5.54616"
                           zFract="0.28822414"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.36442"
                           xFract="0.74068377"
                           y3="3.76605"
                           yFract="0.51999137"
                           z3="5.34949"
                           zFract="0.27800355"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.42405"
                           xFract="0.47277027"
                           y3="3.90616"
                           yFract="0.53933684"
                           z3="7.43163"
                           zFract="0.38620869"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.27741"
                           xFract="0.72867001"
                           y3="5.49325"
                           yFract="0.75847177"
                           z3="7.20041"
                           zFract="0.3741926"/>
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                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
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                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
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                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
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                     <bond atomRefs2="a9 a10" order="S"/>
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                     <bond atomRefs2="a10 a39" order="S"/>
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                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
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                     <bond atomRefs2="a13 a16" order="S"/>
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                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
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                     <bond atomRefs2="a26 a35" order="S"/>
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                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s4s5;s5s6;s5s6s7;s7s8;s7s8s9;s2s3;s11;s11s12;s2s3s6s11s12s13;;s13s14;s15;s6s7s10s16;s17;s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s16;s15s23s24;s6s8s10s18s26;s26;s8s10s27s28;s19s27s28s29;s2s12s14s22s23;s31;s12s14s16s25s31s32;s15s22s23s26s31s32s33;s6s14s16s18s26s27s33s34;s15s17s25s33s34s35;s16s18s20s35;s15s17s19s26s27s30s35s36s37;s10s18s20s37;s17s19s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.224">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.20682"
                           xFract="0.02855634"
                           y3="0.02368"
                           yFract="0.00326958"
                           z3="3.7847"
                           zFract="0.19668418"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.01201"
                           xFract="0.27780509"
                           y3="1.82734"
                           yFract="0.25230707"
                           z3="3.54327"
                           zFract="0.18413749"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.07214"
                           xFract="0.00996062"
                           y3="2.02227"
                           yFract="0.27922172"
                           z3="5.31676"
                           zFract="0.27630263"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.83948"
                           xFract="0.25398328"
                           y3="0.27792"
                           yFract="0.03837336"
                           z3="5.39888"
                           zFract="0.28057026"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0404"
                           xFract="0.00557817"
                           y3="0.17365"
                           yFract="0.02397645"
                           z3="7.10854"
                           zFract="0.36941827"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.81899"
                           xFract="0.25115416"
                           y3="1.94336"
                           yFract="0.26832635"
                           z3="7.31829"
                           zFract="0.38031861"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.00824"
                           xFract="0.00113772"
                           y3="3.61005"
                           yFract="0.49845192"
                           z3="3.66662"
                           zFract="0.19054777"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.78157"
                           xFract="0.24598745"
                           y3="5.58185"
                           yFract="0.77070507"
                           z3="3.56538"
                           zFract="0.1852865"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.20255"
                           xFract="0.99448065"
                           y3="5.37071"
                           yFract="0.74155225"
                           z3="5.46683"
                           zFract="0.2841015"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.80569"
                           xFract="0.24931778"
                           y3="3.63646"
                           yFract="0.50209844"
                           z3="5.34028"
                           zFract="0.27752492"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.06707"
                           xFract="0.97577447"
                           y3="3.7256"
                           yFract="0.5144063"
                           z3="7.17553"
                           zFract="0.37289963"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.70266"
                           xFract="0.23509208"
                           y3="5.57926"
                           yFract="0.77034746"
                           z3="7.11441"
                           zFract="0.36972333"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63321"
                           xFract="0.5016497"
                           y3="7.24016"
                           yFract="0.99967359"
                           z3="3.54759"
                           zFract="0.18436199"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.29685"
                           xFract="0.73135415"
                           y3="1.88112"
                           yFract="0.25973266"
                           z3="3.55917"
                           zFract="0.18496378"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.5204"
                           xFract="0.48607364"
                           y3="2.06796"
                           yFract="0.28553029"
                           z3="5.48163"
                           zFract="0.28487063"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.55708"
                           xFract="0.767285"
                           y3="0.06321"
                           yFract="0.00872762"
                           z3="5.46344"
                           zFract="0.28392533"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62402"
                           xFract="0.50038081"
                           y3="0.11714"
                           yFract="0.01617392"
                           z3="7.15595"
                           zFract="0.37188209"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.4912"
                           xFract="0.75818872"
                           y3="1.86866"
                           yFract="0.25801226"
                           z3="7.10494"
                           zFract="0.36923119"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.69722"
                           xFract="0.51048778"
                           y3="3.77993"
                           yFract="0.52190783"
                           z3="3.67619"
                           zFract="0.1910451"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.41862"
                           xFract="0.74816735"
                           y3="5.54989"
                           yFract="0.76629225"
                           z3="3.62689"
                           zFract="0.18848307"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.53088"
                           xFract="0.48752065"
                           y3="5.34788"
                           yFract="0.73840004"
                           z3="5.56088"
                           zFract="0.28898912"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.35981"
                           xFract="0.74004725"
                           y3="3.76116"
                           yFract="0.51931619"
                           z3="5.36419"
                           zFract="0.27876748"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.43998"
                           xFract="0.47496978"
                           y3="3.90766"
                           yFract="0.53954395"
                           z3="7.42106"
                           zFract="0.38565939"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.25991"
                           xFract="0.72625372"
                           y3="5.50315"
                           yFract="0.7598387"
                           z3="7.21388"
                           zFract="0.37489261"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s4s5;s5s6;s5s6s7;s7s8;s7s8s9;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s7s13s14;s13s14s15;;s6s7s10s15s16;s17;s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s16;s23s24;s6s8s10s18s26;s26;s8s10s27s28;s19s27s28s29;s2s12s14s22s23;s31;s12s14s16s25s31s32;s22s23s26s31s32s33;s6s14s16s18s26s27s33s34;s17s25s33s34s35;s16s18s20s35;s17s19s26s27s30s35s36s37;s10s18s20s27s37;s17s19s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.225">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.18851"
                           xFract="0.02602822"
                           y3="0.02099"
                           yFract="0.00289816"
                           z3="3.78378"
                           zFract="0.19663637"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.00916"
                           xFract="0.27741158"
                           y3="1.82169"
                           yFract="0.25152695"
                           z3="3.54193"
                           zFract="0.18406785"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.07751"
                           xFract="0.01070207"
                           y3="2.01627"
                           yFract="0.27839328"
                           z3="5.32612"
                           zFract="0.27678905"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.83527"
                           xFract="0.25340199"
                           y3="0.26726"
                           yFract="0.0369015"
                           z3="5.40624"
                           zFract="0.28095275"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04707"
                           xFract="0.00649912"
                           y3="0.1739"
                           yFract="0.02401097"
                           z3="7.11607"
                           zFract="0.36980959"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.82636"
                           xFract="0.25217176"
                           y3="1.95391"
                           yFract="0.26978302"
                           z3="7.3103"
                           zFract="0.37990338"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.02603"
                           xFract="0.00359405"
                           y3="3.61266"
                           yFract="0.49881229"
                           z3="3.67607"
                           zFract="0.19103887"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.80034"
                           xFract="0.24857909"
                           y3="5.59247"
                           yFract="0.77217141"
                           z3="3.56019"
                           zFract="0.18501679"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.20361"
                           xFract="0.99462701"
                           y3="5.36718"
                           yFract="0.74106486"
                           z3="5.48403"
                           zFract="0.28499536"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.79422"
                           xFract="0.24773408"
                           y3="3.62962"
                           yFract="0.50115402"
                           z3="5.34667"
                           zFract="0.277857"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.0646"
                           xFract="0.97543343"
                           y3="3.71824"
                           yFract="0.51339008"
                           z3="7.17813"
                           zFract="0.37303474"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.71129"
                           xFract="0.23628365"
                           y3="5.55596"
                           yFract="0.76713035"
                           z3="7.14338"
                           zFract="0.37122885"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64019"
                           xFract="0.50261345"
                           y3="0.0002"
                           yFract="0.00002761"
                           z3="3.55081"
                           zFract="0.18452933"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.30736"
                           xFract="0.7328053"
                           y3="1.8932"
                           yFract="0.26140058"
                           z3="3.56664"
                           zFract="0.18535198"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.50673"
                           xFract="0.48418618"
                           y3="2.07526"
                           yFract="0.28653823"
                           z3="5.48742"
                           zFract="0.28517153"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.5549"
                           xFract="0.766984"
                           y3="0.06791"
                           yFract="0.00937657"
                           z3="5.46231"
                           zFract="0.28386661"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61594"
                           xFract="0.49926517"
                           y3="0.13491"
                           yFract="0.01862748"
                           z3="7.15231"
                           zFract="0.37169292"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.47594"
                           xFract="0.75608172"
                           y3="1.87525"
                           yFract="0.25892217"
                           z3="7.10455"
                           zFract="0.36921092"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.68954"
                           xFract="0.50942738"
                           y3="3.78152"
                           yFract="0.52212737"
                           z3="3.68751"
                           zFract="0.19163338"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.4219"
                           xFract="0.74862023"
                           y3="5.53984"
                           yFract="0.76490461"
                           z3="3.62024"
                           zFract="0.18813748"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.53068"
                           xFract="0.48749303"
                           y3="5.35903"
                           yFract="0.73993956"
                           z3="5.57419"
                           zFract="0.28968081"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.35575"
                           xFract="0.73948668"
                           y3="3.75559"
                           yFract="0.51854713"
                           z3="5.37953"
                           zFract="0.27956468"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.45591"
                           xFract="0.47716929"
                           y3="3.90787"
                           yFract="0.53957294"
                           z3="7.41057"
                           zFract="0.38511424"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.24369"
                           xFract="0.72401417"
                           y3="5.51323"
                           yFract="0.76123048"
                           z3="7.22732"
                           zFract="0.37559106"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s4s5;s5s6;s5s6s7;s7s8;s7s8s9;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s7s13s14;s13s14s15;;s6s7s10s15s16;s17;s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s4s6s8s23s24;s23s24s25;s6s8s10s18s26;s26;s8s10s27s28;s19s27s28s29;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s16s18s26s27s33s34;s17s33s34s35;s16s18s20s35;s17s19s26s27s30s35s36s37;s10s18s20s27s37;s17s19s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.226">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.16856"
                           xFract="0.02327365"
                           y3="0.01895"
                           yFract="0.00261649"
                           z3="3.78157"
                           zFract="0.19652152"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.00517"
                           xFract="0.27686066"
                           y3="1.81675"
                           yFract="0.25084487"
                           z3="3.54078"
                           zFract="0.18400809"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08185"
                           xFract="0.01130131"
                           y3="2.00907"
                           yFract="0.27739915"
                           z3="5.33636"
                           zFract="0.27732121"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.8319"
                           xFract="0.25293668"
                           y3="0.25558"
                           yFract="0.0352888"
                           z3="5.41445"
                           zFract="0.28137941"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.05367"
                           xFract="0.0074104"
                           y3="0.17387"
                           yFract="0.02400682"
                           z3="7.12373"
                           zFract="0.37020767"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.83331"
                           xFract="0.25313137"
                           y3="1.96449"
                           yFract="0.27124384"
                           z3="7.30222"
                           zFract="0.37948348"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.04322"
                           xFract="0.00596753"
                           y3="3.61611"
                           yFract="0.49928865"
                           z3="3.68379"
                           zFract="0.19144006"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81926"
                           xFract="0.25119144"
                           y3="5.60134"
                           yFract="0.77339613"
                           z3="3.55593"
                           zFract="0.1847954"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.20479"
                           xFract="0.99478994"
                           y3="5.36481"
                           yFract="0.74073762"
                           z3="5.50049"
                           zFract="0.28585075"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.78273"
                           xFract="0.24614761"
                           y3="3.62412"
                           yFract="0.50039461"
                           z3="5.35366"
                           zFract="0.27822026"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.06289"
                           xFract="0.97519732"
                           y3="3.71078"
                           yFract="0.51236006"
                           z3="7.18115"
                           zFract="0.37319169"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.71955"
                           xFract="0.23742414"
                           y3="5.53327"
                           yFract="0.76399747"
                           z3="7.1722"
                           zFract="0.37272657"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64732"
                           xFract="0.50359792"
                           y3="0.00271"
                           yFract="0.00037418"
                           z3="3.55498"
                           zFract="0.18474603"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.31853"
                           xFract="0.73434758"
                           y3="1.90458"
                           yFract="0.26297186"
                           z3="3.57477"
                           zFract="0.18577449"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.49482"
                           xFract="0.48254172"
                           y3="2.08137"
                           yFract="0.28738186"
                           z3="5.49356"
                           zFract="0.28549061"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.55174"
                           xFract="0.76654768"
                           y3="0.07254"
                           yFract="0.01001585"
                           z3="5.46063"
                           zFract="0.2837793"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.60786"
                           xFract="0.49814954"
                           y3="0.15243"
                           yFract="0.02104653"
                           z3="7.1486"
                           zFract="0.37150012"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.46035"
                           xFract="0.75392916"
                           y3="1.88198"
                           yFract="0.2598514"
                           z3="7.10425"
                           zFract="0.36919533"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.68106"
                           xFract="0.50825651"
                           y3="3.78285"
                           yFract="0.52231101"
                           z3="3.69749"
                           zFract="0.19215203"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.42567"
                           xFract="0.74914077"
                           y3="5.52985"
                           yFract="0.76352526"
                           z3="3.61383"
                           zFract="0.18780436"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.53043"
                           xFract="0.48745852"
                           y3="5.37176"
                           yFract="0.74169723"
                           z3="5.58592"
                           zFract="0.2902904"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.35225"
                           xFract="0.73900342"
                           y3="3.74948"
                           yFract="0.5177035"
                           z3="5.39537"
                           zFract="0.28038785"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.47179"
                           xFract="0.47936189"
                           y3="3.90664"
                           yFract="0.53940311"
                           z3="7.40029"
                           zFract="0.38458001"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.22893"
                           xFract="0.72197621"
                           y3="5.52351"
                           yFract="0.76264987"
                           z3="7.24071"
                           zFract="0.37628692"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s4s5;s5s6;s5s6s7;s7s8;s7s8s9;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s7s13s14;s13s14s15;;s6s7s10s15s16;s17;s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s4s6s8s23s24;s23s24s25;s6s8s10s18s26;s26;s8s10s27s28;s19s27s28s29;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s16s18s26s27s33s34;s17s33s34s35;s16s18s20s35;s17s19s26s27s30s35s36s37;s10s18s20s27s37;s17s19s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.227">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.14727"
                           xFract="0.02033407"
                           y3="0.01745"
                           yFract="0.00240938"
                           z3="3.77814"
                           zFract="0.19634327"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="2.00007"
                           xFract="0.27615649"
                           y3="1.81248"
                           yFract="0.2502553"
                           z3="3.53987"
                           zFract="0.18396079"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08511"
                           xFract="0.01175143"
                           y3="2.0007"
                           yFract="0.27624348"
                           z3="5.34735"
                           zFract="0.27789234"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.82928"
                           xFract="0.25257493"
                           y3="0.24296"
                           yFract="0.03354632"
                           z3="5.42331"
                           zFract="0.28183985"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.06011"
                           xFract="0.00829959"
                           y3="0.17358"
                           yFract="0.02396678"
                           z3="7.13149"
                           zFract="0.37061094"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.83975"
                           xFract="0.25402056"
                           y3="1.97504"
                           yFract="0.27270051"
                           z3="7.29419"
                           zFract="0.37906618"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.05964"
                           xFract="0.0082347"
                           y3="3.62035"
                           yFract="0.49987408"
                           z3="3.68978"
                           zFract="0.19175135"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.83808"
                           xFract="0.25378998"
                           y3="5.60851"
                           yFract="0.77438611"
                           z3="3.5527"
                           zFract="0.18462755"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.20606"
                           xFract="0.99496529"
                           y3="5.36366"
                           yFract="0.74057884"
                           z3="5.51611"
                           zFract="0.2866625"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.77141"
                           xFract="0.24458462"
                           y3="3.62014"
                           yFract="0.49984508"
                           z3="5.36125"
                           zFract="0.2786147"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.06188"
                           xFract="0.97505787"
                           y3="3.70326"
                           yFract="0.51132174"
                           z3="7.18462"
                           zFract="0.37337202"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.72733"
                           xFract="0.23849835"
                           y3="5.51132"
                           yFract="0.76096676"
                           z3="7.20075"
                           zFract="0.37421026"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.65461"
                           xFract="0.50460447"
                           y3="0.0052"
                           yFract="0.00071798"
                           z3="3.56006"
                           zFract="0.18501003"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.33024"
                           xFract="0.73596442"
                           y3="1.91519"
                           yFract="0.26443682"
                           z3="3.58349"
                           zFract="0.18622765"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.48473"
                           xFract="0.48114856"
                           y3="2.08622"
                           yFract="0.28805151"
                           z3="5.49991"
                           zFract="0.28582061"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.54765"
                           xFract="0.76598296"
                           y3="0.07703"
                           yFract="0.01063579"
                           z3="5.4585"
                           zFract="0.28366861"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.59983"
                           xFract="0.49704081"
                           y3="0.16958"
                           yFract="0.02341449"
                           z3="7.14488"
                           zFract="0.3713068"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.44455"
                           xFract="0.7517476"
                           y3="1.88877"
                           yFract="0.26078892"
                           z3="7.10407"
                           zFract="0.36918598"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.67187"
                           xFract="0.50698762"
                           y3="3.78393"
                           yFract="0.52246013"
                           z3="3.70613"
                           zFract="0.19260103"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.42989"
                           xFract="0.74972344"
                           y3="5.51992"
                           yFract="0.76215419"
                           z3="3.60777"
                           zFract="0.18748944"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.53008"
                           xFract="0.48741019"
                           y3="5.38595"
                           yFract="0.74365649"
                           z3="5.59594"
                           zFract="0.29081112"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.34929"
                           xFract="0.73859472"
                           y3="3.74297"
                           yFract="0.51680464"
                           z3="5.41152"
                           zFract="0.28122714"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.48759"
                           xFract="0.48154345"
                           y3="3.90389"
                           yFract="0.53902341"
                           z3="7.39032"
                           zFract="0.38406188"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.21577"
                           xFract="0.72015916"
                           y3="5.5340"
                           yFract="0.76409826"
                           z3="7.25398"
                           zFract="0.37697653"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s4s5;s5s6;s5s6s7;s7s8;s7s8s9;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s7s13s14;s13s14s15;;s6s7s10s15s16;s17;s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s4s6s8s23s24;s23s24s25;s6s8s10s18s26;s25s26;s8s10s27s28;s19s27s28s29;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s16s18s26s27s33s34;s17s33s34s35;s16s18s20s35;s17s19s26s27s30s35s36s37;s10s18s20s27s37;s17s19s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.228">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12497"
                           xFract="0.01725503"
                           y3="0.01642"
                           yFract="0.00226717"
                           z3="3.77362"
                           zFract="0.19610837"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.99393"
                           xFract="0.27530872"
                           y3="1.80884"
                           yFract="0.24975271"
                           z3="3.53924"
                           zFract="0.18392805"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08723"
                           xFract="0.01204414"
                           y3="1.99125"
                           yFract="0.27493868"
                           z3="5.35898"
                           zFract="0.27849673"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.82732"
                           xFract="0.25230431"
                           y3="0.22944"
                           yFract="0.03167956"
                           z3="5.43261"
                           zFract="0.28232315"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.06633"
                           xFract="0.00915841"
                           y3="0.17303"
                           yFract="0.02389084"
                           z3="7.1393"
                           zFract="0.37101682"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.84559"
                           xFract="0.25482691"
                           y3="1.98552"
                           yFract="0.27414752"
                           z3="7.28635"
                           zFract="0.37865875"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.07515"
                           xFract="0.01037622"
                           y3="3.62531"
                           yFract="0.50055892"
                           z3="3.69407"
                           zFract="0.1919743"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.85654"
                           xFract="0.25633881"
                           y3="5.61405"
                           yFract="0.77515104"
                           z3="3.55056"
                           zFract="0.18451633"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.20741"
                           xFract="0.99515169"
                           y3="5.36375"
                           yFract="0.74059126"
                           z3="5.53087"
                           zFract="0.28742955"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.76041"
                           xFract="0.24306582"
                           y3="3.61779"
                           yFract="0.49952061"
                           z3="5.36941"
                           zFract="0.27903876"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.06155"
                           xFract="0.9750123"
                           y3="3.69572"
                           yFract="0.51028067"
                           z3="7.18859"
                           zFract="0.37357833"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.73454"
                           xFract="0.23949386"
                           y3="5.49023"
                           yFract="0.75805479"
                           z3="7.22887"
                           zFract="0.37567161"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.66205"
                           xFract="0.50563174"
                           y3="0.00772"
                           yFract="0.00106593"
                           z3="3.56601"
                           zFract="0.18531924"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.34236"
                           xFract="0.73763787"
                           y3="1.92503"
                           yFract="0.26579546"
                           z3="3.59269"
                           zFract="0.18670576"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.4765"
                           xFract="0.48001222"
                           y3="2.08977"
                           yFract="0.28854167"
                           z3="5.50631"
                           zFract="0.28615321"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.5427"
                           xFract="0.7652995"
                           y3="0.08134"
                           yFract="0.01123089"
                           z3="5.45602"
                           zFract="0.28353973"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.59189"
                           xFract="0.49594451"
                           y3="0.18626"
                           yFract="0.02571755"
                           z3="7.14123"
                           zFract="0.37111712"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.42866"
                           xFract="0.74955361"
                           y3="1.89551"
                           yFract="0.26171953"
                           z3="7.10404"
                           zFract="0.36918442"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.66209"
                           xFract="0.50563726"
                           y3="3.78477"
                           yFract="0.52257611"
                           z3="3.71345"
                           zFract="0.19298144"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.43452"
                           xFract="0.75036272"
                           y3="5.51008"
                           yFract="0.76079555"
                           z3="3.60215"
                           zFract="0.18719738"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.52958"
                           xFract="0.48734115"
                           y3="5.40146"
                           yFract="0.74579801"
                           z3="5.60417"
                           zFract="0.29123882"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.34685"
                           xFract="0.73825782"
                           y3="3.73623"
                           yFract="0.51587402"
                           z3="5.42782"
                           zFract="0.28207422"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.50328"
                           xFract="0.48370982"
                           y3="3.89955"
                           yFract="0.53842417"
                           z3="7.38073"
                           zFract="0.38356351"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.20432"
                           xFract="0.71857822"
                           y3="5.5447"
                           yFract="0.76557565"
                           z3="7.2671"
                           zFract="0.37765836"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s4s5;s5s6;s5s6s7;s7s8;s7s8s9;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s7s13s14;s13s14s15;;s6s7s10s15;s17;s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s4s6s8s23s24;s23s24s25;s6s8s10s18s26;s25s26;s8s10s27s28;s19s27s28s29;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s16s18s26s27s33s34;s17s33s34s35;s16s18s20s35;s17s19s26s27s30s35s36s37;s10s18s20s27s37;s17s19s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.229">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.1020"
                           xFract="0.01408349"
                           y3="0.01575"
                           yFract="0.00217466"
                           z3="3.7681"
                           zFract="0.1958215"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.98681"
                           xFract="0.27432564"
                           y3="1.80577"
                           yFract="0.24932883"
                           z3="3.53895"
                           zFract="0.18391298"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.0882"
                           xFract="0.01217807"
                           y3="1.9808"
                           yFract="0.27349581"
                           z3="5.3711"
                           zFract="0.27912658"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.82591"
                           xFract="0.25210962"
                           y3="0.21513"
                           yFract="0.02970373"
                           z3="5.44215"
                           zFract="0.28281893"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.07226"
                           xFract="0.00997718"
                           y3="0.17224"
                           yFract="0.02378176"
                           z3="7.14713"
                           zFract="0.37142373"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.85074"
                           xFract="0.25553799"
                           y3="1.99587"
                           yFract="0.27557658"
                           z3="7.27884"
                           zFract="0.37826846"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.08965"
                           xFract="0.01237828"
                           y3="3.63091"
                           yFract="0.50133213"
                           z3="3.69673"
                           zFract="0.19211253"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.87441"
                           xFract="0.25880618"
                           y3="5.61804"
                           yFract="0.77570195"
                           z3="3.54954"
                           zFract="0.18446333"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.2088"
                           xFract="0.99534361"
                           y3="5.3651"
                           yFract="0.74077766"
                           z3="5.54474"
                           zFract="0.28815035"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.74986"
                           xFract="0.24160914"
                           y3="3.61714"
                           yFract="0.49943086"
                           z3="5.37812"
                           zFract="0.2794914"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.06186"
                           xFract="0.97505511"
                           y3="3.6882"
                           yFract="0.50924236"
                           z3="7.19308"
                           zFract="0.37381167"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.74112"
                           xFract="0.24040238"
                           y3="5.47009"
                           yFract="0.75527399"
                           z3="7.25643"
                           zFract="0.37710386"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.66965"
                           xFract="0.5066811"
                           y3="0.01028"
                           yFract="0.00141939"
                           z3="3.57276"
                           zFract="0.18567003"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.35476"
                           xFract="0.73934998"
                           y3="1.93408"
                           yFract="0.26704502"
                           z3="3.60229"
                           zFract="0.18720465"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.47014"
                           xFract="0.47913407"
                           y3="2.09203"
                           yFract="0.28885372"
                           z3="5.51257"
                           zFract="0.28647853"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.53697"
                           xFract="0.76450834"
                           y3="0.08542"
                           yFract="0.01179423"
                           z3="5.45331"
                           zFract="0.28339889"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.58408"
                           xFract="0.49486615"
                           y3="0.20236"
                           yFract="0.02794054"
                           z3="7.13773"
                           zFract="0.37093523"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.4128"
                           xFract="0.74736376"
                           y3="1.90212"
                           yFract="0.2626322"
                           z3="7.10422"
                           zFract="0.36919377"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.65185"
                           xFract="0.50422339"
                           y3="3.78537"
                           yFract="0.52265895"
                           z3="3.71953"
                           zFract="0.19329741"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.43947"
                           xFract="0.75104618"
                           y3="5.50033"
                           yFract="0.75944933"
                           z3="3.59705"
                           zFract="0.18693234"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.52891"
                           xFract="0.48724864"
                           y3="5.41812"
                           yFract="0.74809831"
                           z3="5.61056"
                           zFract="0.2915709"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.34491"
                           xFract="0.73798996"
                           y3="3.72942"
                           yFract="0.51493374"
                           z3="5.44408"
                           zFract="0.28291923"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.51884"
                           xFract="0.48585824"
                           y3="3.8936"
                           yFract="0.53760264"
                           z3="7.37159"
                           zFract="0.38308852"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.19463"
                           xFract="0.71724029"
                           y3="5.55562"
                           yFract="0.76708341"
                           z3="7.28005"
                           zFract="0.37833135"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
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                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s4s5;s5s6;s5s6s7;s7s8;s7s8s9;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s7s13s14;s13s14s15;;s6s7s10s15;s17;s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s4s6s8s23s24;s23s24s25;s6s8s10s18s26;s25s26;s8s10s27s28;s19s27s28s29;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s16s18s26s27s33s34;s17s33s34s35;s16s18s20s35;s17s19s26s27s30s35s36s37;s10s18s20s27s37s38;s17s19s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.230">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07865"
                           xFract="0.01085947"
                           y3="0.01537"
                           yFract="0.00212219"
                           z3="3.76169"
                           zFract="0.19548839"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.97878"
                           xFract="0.27321691"
                           y3="1.80319"
                           yFract="0.2489726"
                           z3="3.53905"
                           zFract="0.18391818"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08805"
                           xFract="0.01215736"
                           y3="1.96948"
                           yFract="0.27193282"
                           z3="5.38355"
                           zFract="0.27977359"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.82495"
                           xFract="0.25197707"
                           y3="0.20011"
                           yFract="0.02762987"
                           z3="5.45173"
                           zFract="0.28331678"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.07782"
                           xFract="0.01074487"
                           y3="0.1712"
                           yFract="0.02363817"
                           z3="7.15496"
                           zFract="0.37183064"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.85514"
                           xFract="0.25614551"
                           y3="2.00607"
                           yFract="0.27698493"
                           z3="7.27179"
                           zFract="0.37790209"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.10303"
                           xFract="0.0142257"
                           y3="3.63706"
                           yFract="0.50218128"
                           z3="3.69785"
                           zFract="0.19217074"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.89147"
                           xFract="0.26116172"
                           y3="5.6206"
                           yFract="0.77605542"
                           z3="3.54965"
                           zFract="0.18446904"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.21023"
                           xFract="0.99554106"
                           y3="5.36769"
                           yFract="0.74113527"
                           z3="5.55771"
                           zFract="0.28882438"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.7399"
                           xFract="0.24023393"
                           y3="3.61821"
                           yFract="0.4995786"
                           z3="5.38736"
                           zFract="0.27997159"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.06275"
                           xFract="0.97517799"
                           y3="3.68074"
                           yFract="0.50821233"
                           z3="7.19809"
                           zFract="0.37407203"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.74704"
                           xFract="0.24121977"
                           y3="5.45093"
                           yFract="0.7526285"
                           z3="7.28333"
                           zFract="0.3785018"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.67737"
                           xFract="0.50774702"
                           y3="0.01295"
                           yFract="0.00178805"
                           z3="3.58025"
                           zFract="0.18605927"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.36732"
                           xFract="0.74108419"
                           y3="1.94235"
                           yFract="0.26818689"
                           z3="3.61219"
                           zFract="0.18771914"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.46561"
                           xFract="0.4785086"
                           y3="2.09302"
                           yFract="0.28899041"
                           z3="5.5185"
                           zFract="0.2867867"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.53052"
                           xFract="0.76361777"
                           y3="0.08924"
                           yFract="0.01232167"
                           z3="5.45047"
                           zFract="0.2832513"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.57646"
                           xFract="0.49381403"
                           y3="0.21776"
                           yFract="0.03006687"
                           z3="7.13449"
                           zFract="0.37076685"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.3971"
                           xFract="0.74519601"
                           y3="1.9085"
                           yFract="0.26351311"
                           z3="7.10463"
                           zFract="0.36921508"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.64128"
                           xFract="0.50276395"
                           y3="3.78573"
                           yFract="0.52270866"
                           z3="3.72442"
                           zFract="0.19355153"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.4447"
                           xFract="0.75176831"
                           y3="5.49069"
                           yFract="0.7581183"
                           z3="3.59255"
                           zFract="0.18669848"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.52806"
                           xFract="0.48713128"
                           y3="5.43576"
                           yFract="0.75053393"
                           z3="5.61515"
                           zFract="0.29180943"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.34342"
                           xFract="0.73778423"
                           y3="3.72269"
                           yFract="0.51400451"
                           z3="5.46015"
                           zFract="0.28375436"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.53425"
                           xFract="0.48798596"
                           y3="3.88608"
                           yFract="0.53656432"
                           z3="7.36293"
                           zFract="0.38263847"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.18672"
                           xFract="0.71614813"
                           y3="5.56677"
                           yFract="0.76862293"
                           z3="7.29277"
                           zFract="0.37899238"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s4s5;s5s6;s5s6s7;s7s8;s7s8s9;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s7s13s14;s13s14s15;;s6s7s10s15;s17;s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s4s6s8s23s24;s23s24s25;s6s8s10s18;s25s26;s8s10s27s28;s19s27s28s29;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s16s18s26s27s33s34;s17s33s34s35;s16s18s20s35;s17s19s26s27s30s35s36s37;s10s18s20s27s37s38;s17s19s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.231">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.05523"
                           xFract="0.00762579"
                           y3="0.01523"
                           yFract="0.00210286"
                           z3="3.7545"
                           zFract="0.19511474"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.96991"
                           xFract="0.27199219"
                           y3="1.80105"
                           yFract="0.24867712"
                           z3="3.53959"
                           zFract="0.18394624"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08682"
                           xFract="0.01198753"
                           y3="1.95743"
                           yFract="0.27026904"
                           z3="5.39618"
                           zFract="0.28042995"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.82431"
                           xFract="0.25188871"
                           y3="0.18448"
                           yFract="0.02547178"
                           z3="5.46118"
                           zFract="0.28380788"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.08298"
                           xFract="0.01145733"
                           y3="0.16992"
                           yFract="0.02346143"
                           z3="7.16278"
                           zFract="0.37223703"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.85871"
                           xFract="0.25663843"
                           y3="2.01606"
                           yFract="0.27836428"
                           z3="7.26533"
                           zFract="0.37756637"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.11522"
                           xFract="0.01590882"
                           y3="3.64366"
                           yFract="0.50309257"
                           z3="3.69755"
                           zFract="0.19215515"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.90753"
                           xFract="0.26337918"
                           y3="5.62183"
                           yFract="0.77622525"
                           z3="3.5509"
                           zFract="0.184534"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.21165"
                           xFract="0.99573712"
                           y3="5.37148"
                           yFract="0.74165857"
                           z3="5.5698"
                           zFract="0.28945267"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.73062"
                           xFract="0.23895261"
                           y3="3.62099"
                           yFract="0.49996244"
                           z3="5.39707"
                           zFract="0.2804762"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.0642"
                           xFract="0.9753782"
                           y3="3.67338"
                           yFract="0.50719611"
                           z3="7.20364"
                           zFract="0.37436045"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.7523"
                           xFract="0.24194604"
                           y3="5.43278"
                           yFract="0.75012247"
                           z3="7.30949"
                           zFract="0.37986129"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.68521"
                           xFract="0.50882952"
                           y3="0.01576"
                           yFract="0.00217604"
                           z3="3.58841"
                           zFract="0.18648333"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.37993"
                           xFract="0.74282529"
                           y3="1.94987"
                           yFract="0.2692252"
                           z3="3.62233"
                           zFract="0.18824609"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.46283"
                           xFract="0.47812475"
                           y3="2.09277"
                           yFract="0.28895589"
                           z3="5.52394"
                           zFract="0.28706941"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.52343"
                           xFract="0.76263883"
                           y3="0.09276"
                           yFract="0.01280769"
                           z3="5.44761"
                           zFract="0.28310267"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.56908"
                           xFract="0.49279505"
                           y3="0.23237"
                           yFract="0.03208412"
                           z3="7.13158"
                           zFract="0.37061562"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.38166"
                           xFract="0.74306416"
                           y3="1.91457"
                           yFract="0.26435121"
                           z3="7.10534"
                           zFract="0.36925198"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.63048"
                           xFract="0.50127276"
                           y3="3.78582"
                           yFract="0.52272108"
                           z3="3.72822"
                           zFract="0.19374901"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.45012"
                           xFract="0.75251666"
                           y3="5.48114"
                           yFract="0.7567997"
                           z3="3.5887"
                           zFract="0.1864984"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.52703"
                           xFract="0.48698907"
                           y3="5.45419"
                           yFract="0.75307862"
                           z3="5.61801"
                           zFract="0.29195806"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.34236"
                           xFract="0.73763787"
                           y3="3.7162"
                           yFract="0.51310841"
                           z3="5.47586"
                           zFract="0.28457078"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.54948"
                           xFract="0.49008881"
                           y3="3.87707"
                           yFract="0.53532028"
                           z3="7.35475"
                           zFract="0.38221337"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.18059"
                           xFract="0.71530174"
                           y3="5.57816"
                           yFract="0.77019558"
                           z3="7.30524"
                           zFract="0.37964043"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
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                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
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                     <bond atomRefs2="a18 a20" order="S"/>
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                     <bond atomRefs2="a19 a40" order="S"/>
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                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
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                     <bond atomRefs2="a22 a34" order="S"/>
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                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
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                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
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                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s4s5;s5s6;s5s6s7;s7s8;s7s8s9;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s7s13s14;s13s14s15;;s6s7s10s15;s17;s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s4s6s8s23s24;s23s24s25;s6s8s10s18;s25s26;s8s10s27s28;s19s27s28s29;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s16s18s26s27s33s34;s17s33s34s35;s16s18s20s35;s17s19s26s27s30s35s36s37;s10s18s20s27s37s38;s17s19s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.232">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03199"
                           xFract="0.00441697"
                           y3="0.01526"
                           yFract="0.002107"
                           z3="3.74663"
                           zFract="0.19470575"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.96029"
                           xFract="0.27066393"
                           y3="1.79929"
                           yFract="0.24843411"
                           z3="3.5406"
                           zFract="0.18399873"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08458"
                           xFract="0.01167825"
                           y3="1.9448"
                           yFract="0.26852517"
                           z3="5.40885"
                           zFract="0.28108839"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.82387"
                           xFract="0.25182795"
                           y3="0.16835"
                           yFract="0.02324466"
                           z3="5.47034"
                           zFract="0.28428391"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.08768"
                           xFract="0.01210628"
                           y3="0.16843"
                           yFract="0.0232557"
                           z3="7.17058"
                           zFract="0.37264238"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.8614"
                           xFract="0.25700985"
                           y3="2.0258"
                           yFract="0.27970912"
                           z3="7.25955"
                           zFract="0.377266"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.12619"
                           xFract="0.01742348"
                           y3="3.65062"
                           yFract="0.50405356"
                           z3="3.69596"
                           zFract="0.19207252"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.92242"
                           xFract="0.26543509"
                           y3="5.62187"
                           yFract="0.77623077"
                           z3="3.55326"
                           zFract="0.18465665"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.21303"
                           xFract="0.99592766"
                           y3="5.37644"
                           yFract="0.74234342"
                           z3="5.58102"
                           zFract="0.29003576"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.72211"
                           xFract="0.2377776"
                           y3="3.62541"
                           yFract="0.50057273"
                           z3="5.40721"
                           zFract="0.28100316"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.06616"
                           xFract="0.97564882"
                           y3="3.66614"
                           yFract="0.50619646"
                           z3="7.20972"
                           zFract="0.37467642"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.7569"
                           xFract="0.24258118"
                           y3="5.41564"
                           yFract="0.74775589"
                           z3="7.33483"
                           zFract="0.38117817"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.69314"
                           xFract="0.50992444"
                           y3="0.01875"
                           yFract="0.00258888"
                           z3="3.59715"
                           zFract="0.18693753"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.39252"
                           xFract="0.74456364"
                           y3="1.95667"
                           yFract="0.2701641"
                           z3="3.63261"
                           zFract="0.18878033"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.46172"
                           xFract="0.47797149"
                           y3="2.09135"
                           yFract="0.28875983"
                           z3="5.52868"
                           zFract="0.28731574"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.51577"
                           xFract="0.76158118"
                           y3="0.09596"
                           yFract="0.01324952"
                           z3="5.44484"
                           zFract="0.28295872"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.56197"
                           xFract="0.49181335"
                           y3="0.24609"
                           yFract="0.03397849"
                           z3="7.1291"
                           zFract="0.37048674"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.3666"
                           xFract="0.74098477"
                           y3="1.92025"
                           yFract="0.26513547"
                           z3="7.10641"
                           zFract="0.36930758"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.61959"
                           xFract="0.49976914"
                           y3="3.78563"
                           yFract="0.52269485"
                           z3="3.73103"
                           zFract="0.19389504"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.45567"
                           xFract="0.75328297"
                           y3="5.47169"
                           yFract="0.75549491"
                           z3="3.58555"
                           zFract="0.1863347"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.52586"
                           xFract="0.48682752"
                           y3="5.47321"
                           yFract="0.75570478"
                           z3="5.61925"
                           zFract="0.2920225"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.34169"
                           xFract="0.73754536"
                           y3="3.71011"
                           yFract="0.51226755"
                           z3="5.49103"
                           zFract="0.28535913"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.56451"
                           xFract="0.49216406"
                           y3="3.86671"
                           yFract="0.53388984"
                           z3="7.34704"
                           zFract="0.3818127"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.17617"
                           xFract="0.71469145"
                           y3="5.58977"
                           yFract="0.77179862"
                           z3="7.31741"
                           zFract="0.38027288"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s4s5;s5s6;s5s6s7;s7s8;s7s8s9;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s7s13s14;s13s14s15;;s6s7s10s15;s17;s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s4s6s8s23s24;s23s24s25;s6s8s10s18;s25s26;s8s10s27s28;s19s27s28s29;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s16s18s26s27s33s34;s17s33s34s35;s16s18s20s35;s17s19s26s27s30s35s36s37;s10s18s20s27s30s37s38;s17s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.233">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00917"
                           xFract="0.00126613"
                           y3="0.01542"
                           yFract="0.00212909"
                           z3="3.73817"
                           zFract="0.1942661"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.9500"
                           xFract="0.26924315"
                           y3="1.79785"
                           yFract="0.24823528"
                           z3="3.54211"
                           zFract="0.1840772"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.08142"
                           xFract="0.01124194"
                           y3="1.93172"
                           yFract="0.26671917"
                           z3="5.42143"
                           zFract="0.28174215"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.82351"
                           xFract="0.25177825"
                           y3="0.15183"
                           yFract="0.02096369"
                           z3="5.47906"
                           zFract="0.28473708"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0919"
                           xFract="0.01268895"
                           y3="0.1667"
                           yFract="0.02301684"
                           z3="7.17838"
                           zFract="0.37304774"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.86316"
                           xFract="0.25725286"
                           y3="2.03525"
                           yFract="0.28101391"
                           z3="7.25455"
                           zFract="0.37700616"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.1359"
                           xFract="0.01876418"
                           y3="3.65785"
                           yFract="0.50505183"
                           z3="3.69321"
                           zFract="0.1919296"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.93601"
                           xFract="0.26731151"
                           y3="5.62083"
                           yFract="0.77608718"
                           z3="3.5567"
                           zFract="0.18483542"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.21435"
                           xFract="0.99610992"
                           y3="5.38249"
                           yFract="0.74317876"
                           z3="5.59141"
                           zFract="0.29057571"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.71444"
                           xFract="0.23671858"
                           y3="3.63139"
                           yFract="0.50139841"
                           z3="5.41773"
                           zFract="0.28154986"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.06858"
                           xFract="0.97598296"
                           y3="3.65907"
                           yFract="0.50522028"
                           z3="7.21631"
                           zFract="0.37501889"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.76087"
                           xFract="0.24312933"
                           y3="5.39951"
                           yFract="0.74552877"
                           z3="7.35928"
                           zFract="0.38244879"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.70111"
                           xFract="0.51102489"
                           y3="0.02194"
                           yFract="0.00302933"
                           z3="3.6064"
                           zFract="0.18741824"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.40497"
                           xFract="0.74628265"
                           y3="1.9628"
                           yFract="0.27101049"
                           z3="3.64296"
                           zFract="0.1893182"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.46214"
                           xFract="0.47802948"
                           y3="2.08884"
                           yFract="0.28841327"
                           z3="5.53256"
                           zFract="0.28751738"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.50761"
                           xFract="0.7604545"
                           y3="0.09882"
                           yFract="0.01364441"
                           z3="5.44226"
                           zFract="0.28282464"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.55517"
                           xFract="0.49087445"
                           y3="0.25885"
                           yFract="0.0357403"
                           z3="7.12715"
                           zFract="0.3703854"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.35202"
                           xFract="0.73897166"
                           y3="1.92547"
                           yFract="0.26585621"
                           z3="7.10789"
                           zFract="0.36938449"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.60872"
                           xFract="0.49826828"
                           y3="3.78514"
                           yFract="0.52262719"
                           z3="3.73293"
                           zFract="0.19399378"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.46128"
                           xFract="0.75405756"
                           y3="5.46232"
                           yFract="0.75420116"
                           z3="3.58312"
                           zFract="0.18620842"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.52457"
                           xFract="0.48664941"
                           y3="5.49261"
                           yFract="0.7583834"
                           z3="5.61902"
                           zFract="0.29201055"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.3414"
                           xFract="0.73750532"
                           y3="3.70458"
                           yFract="0.511504"
                           z3="5.50552"
                           zFract="0.28611215"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.57931"
                           xFract="0.49420754"
                           y3="3.85515"
                           yFract="0.53229371"
                           z3="7.33978"
                           zFract="0.38143541"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.17339"
                           xFract="0.71430761"
                           y3="5.60159"
                           yFract="0.77343064"
                           z3="7.32923"
                           zFract="0.38088714"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s3s4;s3s4s5;s5s6;s5s6s7;s7s8;s7s8s9;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s7s13s14;s13s14s15;;s6s7s10s15;s17;s18;s2s4;s21;s2s4s6s14s21s22;s21s22s23;s4s6s8s23s24;s23s24s25;s6s8s10s18;s25s26;s8s10s27s28;s19s27s28s29;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s16s18s26s27s33s34;s17s33s34s35;s16s18s20s35;s17s19s26s27s30s35s36s37;s10s18s20s27s30s37s38;s17s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.234">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.22947"
                           xFract="0.99819759"
                           y3="0.01569"
                           yFract="0.00216637"
                           z3="3.72922"
                           zFract="0.19380098"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.93913"
                           xFract="0.2677423"
                           y3="1.79667"
                           yFract="0.24807236"
                           z3="3.54416"
                           zFract="0.18418374"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.07743"
                           xFract="0.01069102"
                           y3="1.91834"
                           yFract="0.26487175"
                           z3="5.43381"
                           zFract="0.28238551"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.82312"
                           xFract="0.2517244"
                           y3="0.13503"
                           yFract="0.01864405"
                           z3="5.48725"
                           zFract="0.28516269"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.09561"
                           xFract="0.0132012"
                           y3="0.16476"
                           yFract="0.02274898"
                           z3="7.1862"
                           zFract="0.37345413"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.86397"
                           xFract="0.2573647"
                           y3="2.04439"
                           yFract="0.2822759"
                           z3="7.25039"
                           zFract="0.37678997"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.14435"
                           xFract="0.0199309"
                           y3="3.66528"
                           yFract="0.50607772"
                           z3="3.68946"
                           zFract="0.19173472"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.94818"
                           xFract="0.26899186"
                           y3="5.61885"
                           yFract="0.77581379"
                           z3="3.56115"
                           zFract="0.18506668"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.21556"
                           xFract="0.99627699"
                           y3="5.38957"
                           yFract="0.74415632"
                           z3="5.60099"
                           zFract="0.29107356"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.70763"
                           xFract="0.2357783"
                           y3="3.6388"
                           yFract="0.50242153"
                           z3="5.42858"
                           zFract="0.28211372"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.07143"
                           xFract="0.97637647"
                           y3="3.6522"
                           yFract="0.50427172"
                           z3="7.22339"
                           zFract="0.37538683"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.76428"
                           xFract="0.24360016"
                           y3="5.38437"
                           yFract="0.74343834"
                           z3="7.38278"
                           zFract="0.38367004"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.7091"
                           xFract="0.51212809"
                           y3="0.02536"
                           yFract="0.00350154"
                           z3="3.61606"
                           zFract="0.18792025"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.41723"
                           xFract="0.74797543"
                           y3="1.96831"
                           yFract="0.27177128"
                           z3="3.6533"
                           zFract="0.18985555"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.46395"
                           xFract="0.4782794"
                           y3="2.08532"
                           yFract="0.28792725"
                           z3="5.53541"
                           zFract="0.28766549"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.49901"
                           xFract="0.75926707"
                           y3="0.10131"
                           yFract="0.01398822"
                           z3="5.43995"
                           zFract="0.2827046"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.5487"
                           xFract="0.48998112"
                           y3="0.27057"
                           yFract="0.03735852"
                           z3="7.12581"
                           zFract="0.37031577"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.33803"
                           xFract="0.73704002"
                           y3="1.93017"
                           yFract="0.26650516"
                           z3="7.10985"
                           zFract="0.36948635"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.59799"
                           xFract="0.49678676"
                           y3="3.78431"
                           yFract="0.52251259"
                           z3="3.73403"
                           zFract="0.19405095"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.46687"
                           xFract="0.75482939"
                           y3="5.45302"
                           yFract="0.75291708"
                           z3="3.58145"
                           zFract="0.18612163"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.52323"
                           xFract="0.48646439"
                           y3="5.51219"
                           yFract="0.76108688"
                           z3="5.61749"
                           zFract="0.29193104"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.34148"
                           xFract="0.73751637"
                           y3="3.69975"
                           yFract="0.51083711"
                           z3="5.5192"
                           zFract="0.28682308"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.59386"
                           xFract="0.49621651"
                           y3="3.84258"
                           yFract="0.53055813"
                           z3="7.33293"
                           zFract="0.38107943"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.17214"
                           xFract="0.71413502"
                           y3="5.61357"
                           yFract="0.77508476"
                           z3="7.34065"
                           zFract="0.38148062"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;s6;s6s7;s7s8;s7s8s9;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s7s13s14;s13s14s15;;s6s7s10s15;s17;s18;s2s4;s21;s2s4s6s14s21s22;s5s21s22s23;s4s6s8s23s24;s5s23s25;s6s8s10s18;s5s25s26;s8s10s27s28;s19s27s28s29;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s16s18s26s27s33s34;s17s33s34s35;s16s18s20s35;s17s19s26s27s30s35s36s37;s10s18s20s27s30s37s38;s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.235">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.20803"
                           xFract="0.9952373"
                           y3="0.01604"
                           yFract="0.0022147"
                           z3="3.71986"
                           zFract="0.19331456"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.92774"
                           xFract="0.26616964"
                           y3="1.79569"
                           yFract="0.24793705"
                           z3="3.54676"
                           zFract="0.18431886"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.07272"
                           xFract="0.0100407"
                           y3="1.90481"
                           yFract="0.26300362"
                           z3="5.4459"
                           zFract="0.28301381"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.82258"
                           xFract="0.25164984"
                           y3="0.11808"
                           yFract="0.01630371"
                           z3="5.49479"
                           zFract="0.28555454"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.09878"
                           xFract="0.01363889"
                           y3="0.1626"
                           yFract="0.02245074"
                           z3="7.19404"
                           zFract="0.37386156"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.86381"
                           xFract="0.25734261"
                           y3="2.05317"
                           yFract="0.28348819"
                           z3="7.24712"
                           zFract="0.37662003"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.15157"
                           xFract="0.02092779"
                           y3="3.67283"
                           yFract="0.50712017"
                           z3="3.68484"
                           zFract="0.19149463"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.95887"
                           xFract="0.27046786"
                           y3="5.61606"
                           yFract="0.77542857"
                           z3="3.56656"
                           zFract="0.18534783"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.21664"
                           xFract="0.99642611"
                           y3="5.39759"
                           yFract="0.74526367"
                           z3="5.60982"
                           zFract="0.29153244"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.70171"
                           xFract="0.23496091"
                           y3="3.64753"
                           yFract="0.50362691"
                           z3="5.43968"
                           zFract="0.28269057"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.07466"
                           xFract="0.97682244"
                           y3="3.64555"
                           yFract="0.50335353"
                           z3="7.23091"
                           zFract="0.37577763"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.76716"
                           xFract="0.24399781"
                           y3="5.37015"
                           yFract="0.74147493"
                           z3="7.40531"
                           zFract="0.38484089"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.71703"
                           xFract="0.51322301"
                           y3="0.02903"
                           yFract="0.00400827"
                           z3="3.62606"
                           zFract="0.18843994"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.42922"
                           xFract="0.74963093"
                           y3="1.97324"
                           yFract="0.27245198"
                           z3="3.66357"
                           zFract="0.19038926"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.4670"
                           xFract="0.47870052"
                           y3="2.08088"
                           yFract="0.2873142"
                           z3="5.53711"
                           zFract="0.28775383"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.49004"
                           xFract="0.75802855"
                           y3="0.10344"
                           yFract="0.01428231"
                           z3="5.43799"
                           zFract="0.28260274"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.5426"
                           xFract="0.48913887"
                           y3="0.2812"
                           yFract="0.03882624"
                           z3="7.12518"
                           zFract="0.37028303"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.32472"
                           xFract="0.73520226"
                           y3="1.93428"
                           yFract="0.26707264"
                           z3="7.11237"
                           zFract="0.36961731"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.58748"
                           xFract="0.4953356"
                           y3="3.78312"
                           yFract="0.52234829"
                           z3="3.73443"
                           zFract="0.19407173"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.47238"
                           xFract="0.75559018"
                           y3="5.44378"
                           yFract="0.75164128"
                           z3="3.58054"
                           zFract="0.18607434"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.52191"
                           xFract="0.48628213"
                           y3="5.53173"
                           yFract="0.76378484"
                           z3="5.61485"
                           zFract="0.29179384"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.34192"
                           xFract="0.73757712"
                           y3="3.69574"
                           yFract="0.51028343"
                           z3="5.53195"
                           zFract="0.28748567"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.60812"
                           xFract="0.49818544"
                           y3="3.82922"
                           yFract="0.52871347"
                           z3="7.32647"
                           zFract="0.38074371"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.17232"
                           xFract="0.71415987"
                           y3="5.62569"
                           yFract="0.77675821"
                           z3="7.35163"
                           zFract="0.38205123"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;s6;s6s7;s7s8;s7s8s9;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s7s13s14;s13s14s15;;s6s7s10s15;s17;s18;s2s4;s21;s2s4s6s14s21s22;s5s21s22s23;s4s6s8s23s24;s5s23s25;s6s8s10s18;s5s25s26;s8s10s27s28;s19s27s28s29;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s16s18s26s27s33s34;s17s33s34s35;s16s18s20s35;s17s19s26s27s30s35s36s37;s10s18s20s27s30s37s38;s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.236">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.18748"
                           xFract="0.99239989"
                           y3="0.01644"
                           yFract="0.00226993"
                           z3="3.71017"
                           zFract="0.19281098"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.91591"
                           xFract="0.26453623"
                           y3="1.79488"
                           yFract="0.24782521"
                           z3="3.54992"
                           zFract="0.18448308"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.06741"
                           xFract="0.00930753"
                           y3="1.89126"
                           yFract="0.26113272"
                           z3="5.45762"
                           zFract="0.28362288"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.82178"
                           xFract="0.25153938"
                           y3="0.10109"
                           yFract="0.01395784"
                           z3="5.50162"
                           zFract="0.28590948"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.10142"
                           xFract="0.01400341"
                           y3="0.16023"
                           yFract="0.0221235"
                           z3="7.20193"
                           zFract="0.37427159"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.8627"
                           xFract="0.25718934"
                           y3="2.06158"
                           yFract="0.28464938"
                           z3="7.24474"
                           zFract="0.37649635"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.15758"
                           xFract="0.02175761"
                           y3="3.68044"
                           yFract="0.50817091"
                           z3="3.67952"
                           zFract="0.19121816"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.9680"
                           xFract="0.27172847"
                           y3="5.61258"
                           yFract="0.77494807"
                           z3="3.57283"
                           zFract="0.18567367"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.21756"
                           xFract="0.99655314"
                           y3="5.40649"
                           yFract="0.74649252"
                           z3="5.61793"
                           zFract="0.2919539"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.69669"
                           xFract="0.23426778"
                           y3="3.65743"
                           yFract="0.50499384"
                           z3="5.45099"
                           zFract="0.28327833"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.07823"
                           xFract="0.97731537"
                           y3="3.63915"
                           yFract="0.50246986"
                           z3="7.23886"
                           zFract="0.37619077"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.7696"
                           xFract="0.24433471"
                           y3="5.35683"
                           yFract="0.7396358"
                           z3="7.42685"
                           zFract="0.38596028"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.72487"
                           xFract="0.51430551"
                           y3="0.03297"
                           yFract="0.00455228"
                           z3="3.63631"
                           zFract="0.18897261"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.44088"
                           xFract="0.75124087"
                           y3="1.97766"
                           yFract="0.27306226"
                           z3="3.67369"
                           zFract="0.19091518"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.4711"
                           xFract="0.47926662"
                           y3="2.07561"
                           yFract="0.28658655"
                           z3="5.53751"
                           zFract="0.28777462"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.48076"
                           xFract="0.75674723"
                           y3="0.10519"
                           yFract="0.01452394"
                           z3="5.43647"
                           zFract="0.28252375"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.53686"
                           xFract="0.48834633"
                           y3="0.29069"
                           yFract="0.04013656"
                           z3="7.12533"
                           zFract="0.37029082"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.3122"
                           xFract="0.73347358"
                           y3="1.93774"
                           yFract="0.26755037"
                           z3="7.1155"
                           zFract="0.36977997"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.57729"
                           xFract="0.49392864"
                           y3="3.78154"
                           yFract="0.52213013"
                           z3="3.7342"
                           zFract="0.19405978"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.47774"
                           xFract="0.75633025"
                           y3="5.43458"
                           yFract="0.750371"
                           z3="3.5804"
                           zFract="0.18606707"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.52068"
                           xFract="0.4861123"
                           y3="5.55104"
                           yFract="0.76645103"
                           z3="5.61128"
                           zFract="0.29160832"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.34273"
                           xFract="0.73768896"
                           y3="3.69264"
                           yFract="0.5098554"
                           z3="5.54365"
                           zFract="0.2880937"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.62207"
                           xFract="0.50011156"
                           y3="3.81528"
                           yFract="0.52678873"
                           z3="7.3204"
                           zFract="0.38042826"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.17381"
                           xFract="0.7143656"
                           y3="5.63789"
                           yFract="0.77844271"
                           z3="7.36214"
                           zFract="0.38259742"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;s6;s6s7;s7s8;s7s8s9;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s7s13s14;s13s14s15;;s6s7s10s15;s17;s18;s2s4;s21;s2s4s6s14s21s22;s5s21s22s23;s4s6s8s23s24;s5s23s25;s6s8s10s18;s5s25s26;s8s10s27s28;s19s27s28s29;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s16s18s26s27s33s34;s17s33s34s35;s16s18s20s35;s17s19s26s27s30s35s36s37;s10s18s20s27s30s37s38;s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.237">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.16795"
                           xFract="0.98970331"
                           y3="0.01688"
                           yFract="0.00233068"
                           z3="3.70021"
                           zFract="0.19229338"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.90369"
                           xFract="0.26284897"
                           y3="1.79418"
                           yFract="0.24772855"
                           z3="3.55366"
                           zFract="0.18467744"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.0616"
                           xFract="0.00850532"
                           y3="1.87782"
                           yFract="0.25927701"
                           z3="5.46892"
                           zFract="0.28421012"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.82063"
                           xFract="0.2513806"
                           y3="0.08418"
                           yFract="0.01162302"
                           z3="5.5077"
                           zFract="0.28622545"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.10351"
                           xFract="0.01429198"
                           y3="0.15763"
                           yFract="0.02176451"
                           z3="7.20991"
                           zFract="0.37468629"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.86065"
                           xFract="0.25690629"
                           y3="2.06958"
                           yFract="0.28575397"
                           z3="7.24327"
                           zFract="0.37641995"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.16243"
                           xFract="0.02242726"
                           y3="3.68805"
                           yFract="0.50922165"
                           z3="3.67364"
                           zFract="0.19091259"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.97554"
                           xFract="0.27276955"
                           y3="5.60855"
                           yFract="0.77439163"
                           z3="3.5799"
                           zFract="0.18604108"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.21828"
                           xFract="0.99665255"
                           y3="5.41616"
                           yFract="0.74782769"
                           z3="5.6254"
                           zFract="0.29234211"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.69254"
                           xFract="0.23369477"
                           y3="3.66838"
                           yFract="0.50650574"
                           z3="5.46244"
                           zFract="0.28387336"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.08208"
                           xFract="0.97784695"
                           y3="3.63302"
                           yFract="0.50162347"
                           z3="7.24718"
                           zFract="0.37662315"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.77163"
                           xFract="0.244615"
                           y3="5.34433"
                           yFract="0.73790988"
                           z3="7.44737"
                           zFract="0.38702667"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.73254"
                           xFract="0.51536453"
                           y3="0.03718"
                           yFract="0.00513357"
                           z3="3.64669"
                           zFract="0.18951204"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.45217"
                           xFract="0.75279971"
                           y3="1.98162"
                           yFract="0.27360903"
                           z3="3.68361"
                           zFract="0.19143071"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.47608"
                           xFract="0.47995423"
                           y3="2.06958"
                           yFract="0.28575397"
                           z3="5.53652"
                           zFract="0.28772317"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.47125"
                           xFract="0.75543416"
                           y3="0.10657"
                           yFract="0.01471448"
                           z3="5.43545"
                           zFract="0.28247074"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.53146"
                           xFract="0.48760073"
                           y3="0.29901"
                           yFract="0.04128533"
                           z3="7.12633"
                           zFract="0.37034279"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.30057"
                           xFract="0.73186779"
                           y3="1.94048"
                           yFract="0.26792869"
                           z3="7.11931"
                           zFract="0.36997797"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.5675"
                           xFract="0.4925769"
                           y3="3.77953"
                           yFract="0.5218526"
                           z3="3.73345"
                           zFract="0.19402081"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.48289"
                           xFract="0.75704133"
                           y3="5.42543"
                           yFract="0.74910763"
                           z3="3.58103"
                           zFract="0.18609981"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.51965"
                           xFract="0.48597008"
                           y3="5.56991"
                           yFract="0.76905648"
                           z3="5.60697"
                           zFract="0.29138433"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.34394"
                           xFract="0.73785603"
                           y3="3.69054"
                           yFract="0.50956545"
                           z3="5.55423"
                           zFract="0.28864353"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.63566"
                           xFract="0.50198798"
                           y3="3.8010"
                           yFract="0.52481704"
                           z3="7.31469"
                           zFract="0.38013153"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.17649"
                           xFract="0.71473564"
                           y3="5.65015"
                           yFract="0.78013549"
                           z3="7.37214"
                           zFract="0.3831171"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
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                     <bond atomRefs2="a3 a4" order="S"/>
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                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;s6;s6s7;s7s8;s7s8s9;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s7s13s14;s13s14s15;;s6s7s10s15;s17;s18;s2s4;s21;s2s4s6s14s21s22;s5s21s22s23;s4s6s8s23s24;s5s23s25;s6s8s10s18;s5s25s26;s8s10s27s28;s19s27s28s29;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s16s18s26s27s33s34;s17s33s34s35;s16s18s20s35;s17s19s26s27s30s35s36s37;s10s18s20s27s30s37s38;s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.238">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.14952"
                           xFract="0.98715862"
                           y3="0.01735"
                           yFract="0.00239557"
                           z3="3.69006"
                           zFract="0.1917659"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.89115"
                           xFract="0.26111753"
                           y3="1.79355"
                           yFract="0.24764157"
                           z3="3.55797"
                           zFract="0.18490142"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.05541"
                           xFract="0.00765065"
                           y3="1.86461"
                           yFract="0.25745306"
                           z3="5.47974"
                           zFract="0.28477241"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.81903"
                           xFract="0.25115968"
                           y3="0.06745"
                           yFract="0.00931305"
                           z3="5.51301"
                           zFract="0.2865014"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.10506"
                           xFract="0.01450599"
                           y3="0.15483"
                           yFract="0.02137791"
                           z3="7.2180"
                           zFract="0.37510672"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.8577"
                           xFract="0.25649898"
                           y3="2.07714"
                           yFract="0.28679781"
                           z3="7.24269"
                           zFract="0.37638981"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.16618"
                           xFract="0.02294504"
                           y3="3.69563"
                           yFract="0.51026824"
                           z3="3.66734"
                           zFract="0.19058519"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.98146"
                           xFract="0.27358694"
                           y3="5.60409"
                           yFract="0.77377583"
                           z3="3.58766"
                           zFract="0.18644436"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.21877"
                           xFract="0.9967202"
                           y3="5.42653"
                           yFract="0.74925951"
                           z3="5.63226"
                           zFract="0.29269861"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.68926"
                           xFract="0.23324189"
                           y3="3.68025"
                           yFract="0.50814467"
                           z3="5.47397"
                           zFract="0.28447256"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.08617"
                           xFract="0.97841167"
                           y3="3.62718"
                           yFract="0.50081712"
                           z3="7.25586"
                           zFract="0.37707423"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.77335"
                           xFract="0.24485249"
                           y3="5.33262"
                           yFract="0.73629304"
                           z3="7.46689"
                           zFract="0.38804109"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.7400"
                           xFract="0.51639456"
                           y3="0.04167"
                           yFract="0.00575352"
                           z3="3.65713"
                           zFract="0.19005459"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.46306"
                           xFract="0.75430333"
                           y3="1.98521"
                           yFract="0.27410472"
                           z3="3.69328"
                           zFract="0.19193324"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.48177"
                           xFract="0.48073986"
                           y3="2.06287"
                           yFract="0.2848275"
                           z3="5.53408"
                           zFract="0.28759637"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.46157"
                           xFract="0.7540976"
                           y3="0.10758"
                           yFract="0.01485394"
                           z3="5.4350"
                           zFract="0.28244735"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.52638"
                           xFract="0.48689932"
                           y3="0.30614"
                           yFract="0.04226979"
                           z3="7.12824"
                           zFract="0.37044205"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.28993"
                           xFract="0.73039868"
                           y3="1.94244"
                           yFract="0.26819932"
                           z3="7.12385"
                           zFract="0.37021391"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.55817"
                           xFract="0.49128867"
                           y3="3.77706"
                           yFract="0.52151156"
                           z3="3.73223"
                           zFract="0.1939574"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.48775"
                           xFract="0.75771237"
                           y3="5.41631"
                           yFract="0.7478484"
                           z3="3.58243"
                           zFract="0.18617256"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.5189"
                           xFract="0.48586653"
                           y3="5.58817"
                           yFract="0.7715777"
                           z3="5.60207"
                           zFract="0.29112969"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.34557"
                           xFract="0.73808109"
                           y3="3.68952"
                           yFract="0.50942461"
                           z3="5.56362"
                           zFract="0.28913151"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.64883"
                           xFract="0.50380641"
                           y3="3.78658"
                           yFract="0.52282602"
                           z3="7.30936"
                           zFract="0.37985453"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.18024"
                           xFract="0.71525341"
                           y3="5.66243"
                           yFract="0.78183103"
                           z3="7.3816"
                           zFract="0.38360872"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
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                     <bond atomRefs2="a14 a23" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;s6;s6s7;s7s8;s7s8s9;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s7s13s14;s13s14s15;;s7s10s15;s17;s18;s2s4;s21;s2s4s6s14s21s22;s5s21s22s23;s4s6s8s23s24;s5s23s25;s6s8s10s18;s5s25s26;s8s10s27s28;s19s27s28s29;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s16s18s26s27s33s34;s17s33s34s35;s16s18s20s35;s17s19s26s27s30s35s36s37;s10s18s20s27s30s37s38;s37s38s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.239">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.13224"
                           xFract="0.98477271"
                           y3="0.01784"
                           yFract="0.00246323"
                           z3="3.67978"
                           zFract="0.19123167"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.87833"
                           xFract="0.25934743"
                           y3="1.79295"
                           yFract="0.24755872"
                           z3="3.56285"
                           zFract="0.18515502"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.04891"
                           xFract="0.00675317"
                           y3="1.85172"
                           yFract="0.2556733"
                           z3="5.49006"
                           zFract="0.28530873"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.81689"
                           xFract="0.2508642"
                           y3="0.05104"
                           yFract="0.00704727"
                           z3="5.51754"
                           zFract="0.28673681"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.10608"
                           xFract="0.01464683"
                           y3="0.15182"
                           yFract="0.02096231"
                           z3="7.22624"
                           zFract="0.37553494"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.85391"
                           xFract="0.25597568"
                           y3="2.08424"
                           yFract="0.28777813"
                           z3="7.24296"
                           zFract="0.37640384"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.16888"
                           xFract="0.02331784"
                           y3="3.70313"
                           yFract="0.51130379"
                           z3="3.66076"
                           zFract="0.19024323"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.98577"
                           xFract="0.27418204"
                           y3="5.59929"
                           yFract="0.77311307"
                           z3="3.59603"
                           zFract="0.18687933"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.21902"
                           xFract="0.99675472"
                           y3="5.43752"
                           yFract="0.75077694"
                           z3="5.63857"
                           zFract="0.29302653"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.68682"
                           xFract="0.23290499"
                           y3="3.69292"
                           yFract="0.50989406"
                           z3="5.48551"
                           zFract="0.28507227"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.09044"
                           xFract="0.97900124"
                           y3="3.62165"
                           yFract="0.50005357"
                           z3="7.26485"
                           zFract="0.37754143"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.7748"
                           xFract="0.24505269"
                           y3="5.32164"
                           yFract="0.73477699"
                           z3="7.48541"
                           zFract="0.38900354"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.74717"
                           xFract="0.51738455"
                           y3="0.04643"
                           yFract="0.00641075"
                           z3="3.66749"
                           zFract="0.19059298"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.4735"
                           xFract="0.75574482"
                           y3="1.98847"
                           yFract="0.27455484"
                           z3="3.70267"
                           zFract="0.19242122"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.48802"
                           xFract="0.48160282"
                           y3="2.05555"
                           yFract="0.2838168"
                           z3="5.53013"
                           zFract="0.28739109"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45178"
                           xFract="0.75274587"
                           y3="0.10822"
                           yFract="0.0149423"
                           z3="5.43518"
                           zFract="0.28245671"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.52159"
                           xFract="0.48623795"
                           y3="0.31208"
                           yFract="0.04308995"
                           z3="7.1311"
                           zFract="0.37059068"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.28035"
                           xFract="0.72907594"
                           y3="1.94358"
                           yFract="0.26835672"
                           z3="7.12916"
                           zFract="0.37048986"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.54935"
                           xFract="0.49007086"
                           y3="3.77409"
                           yFract="0.52110148"
                           z3="3.73063"
                           zFract="0.19387425"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.49228"
                           xFract="0.75833784"
                           y3="5.40722"
                           yFract="0.74659331"
                           z3="3.58459"
                           zFract="0.18628481"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.51854"
                           xFract="0.48581682"
                           y3="5.60564"
                           yFract="0.77398984"
                           z3="5.59676"
                           zFract="0.29085374"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.34766"
                           xFract="0.73836966"
                           y3="3.6896"
                           yFract="0.50943566"
                           z3="5.57178"
                           zFract="0.28955557"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.66153"
                           xFract="0.50555994"
                           y3="3.77224"
                           yFract="0.52084605"
                           z3="7.30441"
                           zFract="0.37959729"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.18494"
                           xFract="0.71590236"
                           y3="5.67469"
                           yFract="0.78352381"
                           z3="7.3905"
                           zFract="0.38407124"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
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                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
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                     <bond atomRefs2="a3 a4" order="S"/>
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                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
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                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
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                     <bond atomRefs2="a8 a10" order="S"/>
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                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
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                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a13 a16" order="S"/>
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                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;s6;s6s7;s7s8;s7s8s9;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s7s13s14;s13s14s15;;s7s10s15;s17;s18;s2s4;s21;s2s4s6s14s21s22;s5s21s22s23;s4s6s8s23s24;s5s23s25;s6s8s10s18;s5s25s26;s8s10s27s28;s19s27s28s29;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s16s18s26s27s33;s17s33s34s35;s16s18s20s35;s17s19s26s27s30s35s36s37;s10s18s20s27s30s37s38;s37s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.240">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.11617"
                           xFract="0.98255387"
                           y3="0.01833"
                           yFract="0.00253089"
                           z3="3.66943"
                           zFract="0.1906938"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.86528"
                           xFract="0.25754557"
                           y3="1.79237"
                           yFract="0.24747864"
                           z3="3.56831"
                           zFract="0.18543877"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.0422"
                           xFract="0.0058267"
                           y3="1.83922"
                           yFract="0.25394738"
                           z3="5.49987"
                           zFract="0.28581853"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.81413"
                           xFract="0.25048312"
                           y3="0.03506"
                           yFract="0.00484085"
                           z3="5.52131"
                           zFract="0.28693273"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.10659"
                           xFract="0.01471724"
                           y3="0.14859"
                           yFract="0.02051633"
                           z3="7.23469"
                           zFract="0.37597407"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.84934"
                           xFract="0.25534468"
                           y3="2.09085"
                           yFract="0.28869079"
                           z3="7.24404"
                           zFract="0.37645997"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.1706"
                           xFract="0.02355532"
                           y3="3.71051"
                           yFract="0.51232278"
                           z3="3.65404"
                           zFract="0.18989401"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.98847"
                           xFract="0.27455484"
                           y3="5.59428"
                           yFract="0.77242133"
                           z3="3.60493"
                           zFract="0.18734185"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.21898"
                           xFract="0.9967492"
                           y3="5.44905"
                           yFract="0.75236893"
                           z3="5.64439"
                           zFract="0.29332898"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.6852"
                           xFract="0.23268131"
                           y3="3.70629"
                           yFract="0.51174011"
                           z3="5.4970"
                           zFract="0.28566939"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.09484"
                           xFract="0.97960877"
                           y3="3.61646"
                           yFract="0.49933697"
                           z3="7.27414"
                           zFract="0.37802421"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.77605"
                           xFract="0.24522528"
                           y3="5.31134"
                           yFract="0.73335484"
                           z3="7.50295"
                           zFract="0.38991507"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.7540"
                           xFract="0.51832759"
                           y3="0.05149"
                           yFract="0.0071094"
                           z3="3.67768"
                           zFract="0.19112254"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.48348"
                           xFract="0.75712279"
                           y3="1.99146"
                           yFract="0.27496768"
                           z3="3.71173"
                           zFract="0.19289206"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.49466"
                           xFract="0.48251963"
                           y3="2.04769"
                           yFract="0.28273154"
                           z3="5.52467"
                           zFract="0.28710735"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44196"
                           xFract="0.75138999"
                           y3="0.10849"
                           yFract="0.01497958"
                           z3="5.43604"
                           zFract="0.2825014"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.51704"
                           xFract="0.48560971"
                           y3="0.31681"
                           yFract="0.04374304"
                           z3="7.13496"
                           zFract="0.37079127"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.27193"
                           xFract="0.72791336"
                           y3="1.94385"
                           yFract="0.268394"
                           z3="7.13527"
                           zFract="0.37080738"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.5411"
                           xFract="0.48893176"
                           y3="3.77059"
                           yFract="0.52061823"
                           z3="3.72869"
                           zFract="0.19377344"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.49642"
                           xFract="0.75890946"
                           y3="5.39816"
                           yFract="0.74534237"
                           z3="3.5875"
                           zFract="0.18643604"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.51868"
                           xFract="0.48583615"
                           y3="5.62215"
                           yFract="0.77626943"
                           z3="5.59118"
                           zFract="0.29056375"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.35024"
                           xFract="0.73872589"
                           y3="3.69083"
                           yFract="0.50960549"
                           z3="5.57867"
                           zFract="0.28991363"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.6737"
                           xFract="0.50724029"
                           y3="3.75815"
                           yFract="0.51890059"
                           z3="7.29986"
                           zFract="0.37936084"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.19051"
                           xFract="0.71667143"
                           y3="5.68692"
                           yFract="0.78521245"
                           z3="7.39882"
                           zFract="0.38450361"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;s6;s6s7;s7s8;s7s8s9;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s7s13s14;s13s14s15;;s7s10s15;s17;s18;s2s4;s21;s2s4s6s14s21s22;s5s21s22s23;s6s8s23s24;s5s23s25;s6s8s10s18;s5s25s26;s8s10s27s28;s19s27s28s29;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s16s18s26s27s33;s17s33s34s35;s16s18s20s35;s17s19s26s27s30s35s36s37;s10s18s20s27s30s37s38;s37s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.241">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.10133"
                           xFract="0.98050486"
                           y3="0.01883"
                           yFract="0.00259992"
                           z3="3.65909"
                           zFract="0.19015645"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.85202"
                           xFract="0.25571472"
                           y3="1.79177"
                           yFract="0.2473958"
                           z3="3.57434"
                           zFract="0.18575214"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.03536"
                           xFract="0.00488228"
                           y3="1.82719"
                           yFract="0.25228636"
                           z3="5.50916"
                           zFract="0.28630132"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.81066"
                           xFract="0.250004"
                           y3="0.0196"
                           yFract="0.00270624"
                           z3="5.52434"
                           zFract="0.2870902"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.10661"
                           xFract="0.01472001"
                           y3="0.14516"
                           yFract="0.02004274"
                           z3="7.24338"
                           zFract="0.37642567"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.84405"
                           xFract="0.25461428"
                           y3="2.09696"
                           yFract="0.28953442"
                           z3="7.24586"
                           zFract="0.37655455"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.1714"
                           xFract="0.02366578"
                           y3="3.71774"
                           yFract="0.51332105"
                           z3="3.64729"
                           zFract="0.18954322"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.98957"
                           xFract="0.27470672"
                           y3="5.58913"
                           yFract="0.77171025"
                           z3="3.61425"
                           zFract="0.18782619"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.21864"
                           xFract="0.99670225"
                           y3="5.46104"
                           yFract="0.75402443"
                           z3="5.64976"
                           zFract="0.29360805"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.68435"
                           xFract="0.23256395"
                           y3="3.72023"
                           yFract="0.51366485"
                           z3="5.5084"
                           zFract="0.28626182"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.09932"
                           xFract="0.98022734"
                           y3="3.61162"
                           yFract="0.4986687"
                           z3="7.28368"
                           zFract="0.37851999"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.77716"
                           xFract="0.24537854"
                           y3="5.30167"
                           yFract="0.73201967"
                           z3="7.51954"
                           zFract="0.39077722"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.76043"
                           xFract="0.5192154"
                           y3="0.05683"
                           yFract="0.00784671"
                           z3="3.68759"
                           zFract="0.19163754"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.49297"
                           xFract="0.75843311"
                           y3="1.99424"
                           yFract="0.27535152"
                           z3="3.72044"
                           zFract="0.1933447"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.50156"
                           xFract="0.48347234"
                           y3="2.03932"
                           yFract="0.28157587"
                           z3="5.51769"
                           zFract="0.28674461"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43218"
                           xFract="0.75003963"
                           y3="0.10841"
                           yFract="0.01496854"
                           z3="5.43764"
                           zFract="0.28258455"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.51269"
                           xFract="0.48500909"
                           y3="0.32035"
                           yFract="0.04423182"
                           z3="7.13983"
                           zFract="0.37104436"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.26474"
                           xFract="0.72692061"
                           y3="1.94321"
                           yFract="0.26830563"
                           z3="7.1422"
                           zFract="0.37116752"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.53344"
                           xFract="0.48787412"
                           y3="3.76654"
                           yFract="0.52005903"
                           z3="3.72647"
                           zFract="0.19365807"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.50013"
                           xFract="0.75942172"
                           y3="5.38911"
                           yFract="0.74409281"
                           z3="3.59115"
                           zFract="0.18662573"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.51942"
                           xFract="0.48593833"
                           y3="5.63754"
                           yFract="0.77839438"
                           z3="5.58547"
                           zFract="0.29026701"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.35335"
                           xFract="0.7391553"
                           y3="3.6932"
                           yFract="0.50993273"
                           z3="5.58428"
                           zFract="0.29020517"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.68528"
                           xFract="0.50883918"
                           y3="3.74449"
                           yFract="0.51701451"
                           z3="7.29573"
                           zFract="0.37914621"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.19685"
                           xFract="0.71754681"
                           y3="5.69907"
                           yFract="0.78689004"
                           z3="7.40654"
                           zFract="0.38490481"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;s6;s6s7;s7s8;s7s9;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s7s13s14;s14s15;;s7s10s15s16;s17;s18;s2s4;s21;s2s4s6s14s21s22;s5s21s22s23;s6s8s23s24;s5s23s25;s6s8s10s18s26;s5s25s26;s8s10s27s28;s19s27s28s29;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s16s18s26s27s33;s17s33s34s35;s16s18s20s35;s17s19s26s27s30s35s36s37;s10s18s20s27s30s37s38;s17s37s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.242">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.08774"
                           xFract="0.97862845"
                           y3="0.01933"
                           yFract="0.00266896"
                           z3="3.64881"
                           zFract="0.18962221"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.83857"
                           xFract="0.25385763"
                           y3="1.79113"
                           yFract="0.24730743"
                           z3="3.58093"
                           zFract="0.18609461"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.02844"
                           xFract="0.00392681"
                           y3="1.81568"
                           yFract="0.25069713"
                           z3="5.51793"
                           zFract="0.28675708"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.80643"
                           xFract="0.24941995"
                           y3="0.00478"
                           yFract="0.00065999"
                           z3="5.52667"
                           zFract="0.28721128"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.10615"
                           xFract="0.01465649"
                           y3="0.14151"
                           yFract="0.01953877"
                           z3="7.25236"
                           zFract="0.37689235"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.83813"
                           xFract="0.25379688"
                           y3="2.10254"
                           yFract="0.29030487"
                           z3="7.24839"
                           zFract="0.37668603"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.17135"
                           xFract="0.02365888"
                           y3="3.72479"
                           yFract="0.51429446"
                           z3="3.64065"
                           zFract="0.18919815"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.98908"
                           xFract="0.27463906"
                           y3="5.58394"
                           yFract="0.77099365"
                           z3="3.62392"
                           zFract="0.18832872"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.21795"
                           xFract="0.99660698"
                           y3="5.47343"
                           yFract="0.75573516"
                           z3="5.65472"
                           zFract="0.29386582"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.68426"
                           xFract="0.23255152"
                           y3="3.73467"
                           yFract="0.51565863"
                           z3="5.51965"
                           zFract="0.28684647"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.10382"
                           xFract="0.98084867"
                           y3="3.60714"
                           yFract="0.49805013"
                           z3="7.29345"
                           zFract="0.37902772"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.77816"
                           xFract="0.24551662"
                           y3="5.29258"
                           yFract="0.73076458"
                           z3="7.5352"
                           zFract="0.39159104"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.76638"
                           xFract="0.52003694"
                           y3="0.06246"
                           yFract="0.00862407"
                           z3="3.69711"
                           zFract="0.19213228"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.50198"
                           xFract="0.75967715"
                           y3="1.99687"
                           yFract="0.27571465"
                           z3="3.72877"
                           zFract="0.19377759"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.50859"
                           xFract="0.48444299"
                           y3="2.03049"
                           yFract="0.28035668"
                           z3="5.50924"
                           zFract="0.28630548"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42252"
                           xFract="0.74870584"
                           y3="0.10798"
                           yFract="0.01490917"
                           z3="5.44002"
                           zFract="0.28270824"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.50846"
                           xFract="0.48442504"
                           y3="0.32273"
                           yFract="0.04456043"
                           z3="7.14573"
                           zFract="0.37135097"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.25885"
                           xFract="0.72610736"
                           y3="1.94162"
                           yFract="0.2680861"
                           z3="7.14994"
                           zFract="0.37156976"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.52642"
                           xFract="0.48690484"
                           y3="3.7619"
                           yFract="0.51941837"
                           z3="3.7240"
                           zFract="0.19352971"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.50335"
                           xFract="0.75986631"
                           y3="5.3801"
                           yFract="0.74284876"
                           z3="3.59553"
                           zFract="0.18685335"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.52086"
                           xFract="0.48613715"
                           y3="5.65168"
                           yFract="0.78034674"
                           z3="5.57976"
                           zFract="0.28997028"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.35704"
                           xFract="0.73966479"
                           y3="3.69672"
                           yFract="0.51041874"
                           z3="5.58863"
                           zFract="0.29043123"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.6962"
                           xFract="0.51034695"
                           y3="3.73141"
                           yFract="0.51520851"
                           z3="7.29202"
                           zFract="0.37895341"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.20389"
                           xFract="0.71851885"
                           y3="5.71112"
                           yFract="0.78855382"
                           z3="7.41367"
                           zFract="0.38527534"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;s6;s6s7;s7s8;s7s9;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s7s13s14;s14s15;;s7s10s15s16;s17;s18;s2s4;s21;s2s4s6s14s21s22;s5s21s22s23;s6s8s23s24;s5s25;s6s8s10s18s25s26;s5s25s26;s8s10s27s28;s19s27s28s29;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s16s18s26s27s33;s17s33s34s35;s16s18s20s35;s17s19s26s27s30s35s36s37;s10s18s20s27s30s37s38;s17s37s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.243">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.07541"
                           xFract="0.976926"
                           y3="0.01981"
                           yFract="0.00273523"
                           z3="3.63867"
                           zFract="0.18909526"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.82494"
                           xFract="0.25197569"
                           y3="1.79043"
                           yFract="0.24721078"
                           z3="3.58808"
                           zFract="0.18646618"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.0215"
                           xFract="0.00296858"
                           y3="1.80473"
                           yFract="0.24918523"
                           z3="5.52622"
                           zFract="0.2871879"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.80138"
                           xFract="0.24872268"
                           y3="7.23322"
                           yFract="0.99871536"
                           z3="5.52836"
                           zFract="0.28729911"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.10523"
                           xFract="0.01452947"
                           y3="0.13765"
                           yFract="0.01900581"
                           z3="7.26169"
                           zFract="0.37737721"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.83166"
                           xFract="0.25290355"
                           y3="2.10757"
                           yFract="0.29099938"
                           z3="7.25154"
                           zFract="0.37684973"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.17049"
                           xFract="0.02354014"
                           y3="3.73162"
                           yFract="0.51523751"
                           z3="3.63421"
                           zFract="0.18886348"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.98704"
                           xFract="0.27435739"
                           y3="5.57875"
                           yFract="0.77027705"
                           z3="3.63385"
                           zFract="0.18884477"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.21689"
                           xFract="0.99646063"
                           y3="5.48615"
                           yFract="0.75749145"
                           z3="5.65932"
                           zFract="0.29410487"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.68489"
                           xFract="0.23263851"
                           y3="3.74951"
                           yFract="0.51770764"
                           z3="5.53071"
                           zFract="0.28742123"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.10829"
                           xFract="0.98146585"
                           y3="3.60304"
                           yFract="0.49748403"
                           z3="7.30343"
                           zFract="0.37954636"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.7791"
                           xFract="0.24564641"
                           y3="5.28403"
                           yFract="0.72958405"
                           z3="7.54997"
                           zFract="0.39235861"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.77181"
                           xFract="0.52078668"
                           y3="0.06838"
                           yFract="0.00944146"
                           z3="3.70615"
                           zFract="0.19260207"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.51047"
                           xFract="0.76084939"
                           y3="1.99939"
                           yFract="0.2760626"
                           z3="3.7367"
                           zFract="0.1941897"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.51567"
                           xFract="0.48542055"
                           y3="2.02123"
                           yFract="0.27907812"
                           z3="5.49938"
                           zFract="0.28579307"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41308"
                           xFract="0.74740242"
                           y3="0.10721"
                           yFract="0.01480285"
                           z3="5.44322"
                           zFract="0.28287453"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.50429"
                           xFract="0.48384928"
                           y3="0.32397"
                           yFract="0.04473164"
                           z3="7.15267"
                           zFract="0.37171163"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.25434"
                           xFract="0.72548465"
                           y3="1.93906"
                           yFract="0.26773263"
                           z3="7.15849"
                           zFract="0.37201409"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.52004"
                           xFract="0.48602393"
                           y3="3.75666"
                           yFract="0.51869486"
                           z3="3.72132"
                           zFract="0.19339043"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.50603"
                           xFract="0.76023635"
                           y3="5.37111"
                           yFract="0.74160748"
                           z3="3.60062"
                           zFract="0.18711786"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.52309"
                           xFract="0.48644506"
                           y3="5.66444"
                           yFract="0.78210856"
                           z3="5.57417"
                           zFract="0.28967977"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.36134"
                           xFract="0.74025851"
                           y3="3.70137"
                           yFract="0.51106078"
                           z3="5.59174"
                           zFract="0.29059286"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.70641"
                           xFract="0.51175667"
                           y3="3.71903"
                           yFract="0.51349916"
                           z3="7.28874"
                           zFract="0.37878295"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.21158"
                           xFract="0.71958063"
                           y3="5.72305"
                           yFract="0.79020104"
                           z3="7.42018"
                           zFract="0.38561365"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;s6;;s7;s7s9;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s13s14;s8s14s15;;s7s10s15s16;s17;s18;s2s4;s21;s2s4s6s14s21s22;s5s21s22s23;s6s23s24;s5s25;s6s10s18s25s26;s5s25s26;s10s27s28;s19s27s28s29;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s16s18s26s27s33;s17s33s34s35;s8s16s18s20s35;s17s19s26s27s30s35s36s37;s10s18s20s27s30s37s38;s17s37s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.244">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.06435"
                           xFract="0.97539891"
                           y3="0.02027"
                           yFract="0.00279875"
                           z3="3.62873"
                           zFract="0.18857869"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.81114"
                           xFract="0.25007028"
                           y3="1.78965"
                           yFract="0.24710308"
                           z3="3.59579"
                           zFract="0.18686686"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.0146"
                           xFract="0.00201587"
                           y3="1.79439"
                           yFract="0.24775755"
                           z3="5.53404"
                           zFract="0.28759429"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.79548"
                           xFract="0.24790805"
                           y3="7.21996"
                           yFract="0.99688451"
                           z3="5.52947"
                           zFract="0.28735679"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.10389"
                           xFract="0.01434445"
                           y3="0.1336"
                           yFract="0.01844661"
                           z3="7.27143"
                           zFract="0.37788338"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.82472"
                           xFract="0.25194532"
                           y3="2.11204"
                           yFract="0.29161657"
                           z3="7.25526"
                           zFract="0.37704305"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.1689"
                           xFract="0.0233206"
                           y3="3.73821"
                           yFract="0.51614741"
                           z3="3.62807"
                           zFract="0.18854439"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.98347"
                           xFract="0.27386447"
                           y3="5.57362"
                           yFract="0.76956873"
                           z3="3.64395"
                           zFract="0.18936965"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.21544"
                           xFract="0.99626042"
                           y3="5.49913"
                           yFract="0.75928364"
                           z3="5.66357"
                           zFract="0.29432573"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.68622"
                           xFract="0.23282215"
                           y3="3.7647"
                           yFract="0.51980497"
                           z3="5.54157"
                           zFract="0.28798561"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.11265"
                           xFract="0.98206785"
                           y3="3.59934"
                           yFract="0.49697315"
                           z3="7.3136"
                           zFract="0.38007488"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.78002"
                           xFract="0.24577343"
                           y3="5.2760"
                           yFract="0.72847532"
                           z3="7.56389"
                           zFract="0.39308201"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.77663"
                           xFract="0.52145219"
                           y3="0.07459"
                           yFract="0.0102989"
                           z3="3.71458"
                           zFract="0.19304016"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.51846"
                           xFract="0.7619526"
                           y3="2.00184"
                           yFract="0.27640088"
                           z3="3.74422"
                           zFract="0.1945805"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.52272"
                           xFract="0.48639397"
                           y3="2.01155"
                           yFract="0.27774157"
                           z3="5.4882"
                           zFract="0.28521206"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.40392"
                           xFract="0.74613767"
                           y3="0.10613"
                           yFract="0.01465373"
                           z3="5.4473"
                           zFract="0.28308656"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.50009"
                           xFract="0.48326937"
                           y3="0.32411"
                           yFract="0.04475097"
                           z3="7.16064"
                           zFract="0.37212582"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.25125"
                           xFract="0.725058"
                           y3="1.9355"
                           yFract="0.26724109"
                           z3="7.16783"
                           zFract="0.37249947"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.51433"
                           xFract="0.48523553"
                           y3="3.75081"
                           yFract="0.51788713"
                           z3="3.71845"
                           zFract="0.19324128"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.50814"
                           xFract="0.76052768"
                           y3="5.36217"
                           yFract="0.74037311"
                           z3="3.60642"
                           zFract="0.18741928"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.52621"
                           xFract="0.48687585"
                           y3="5.6757"
                           yFract="0.78366326"
                           z3="5.56878"
                           zFract="0.28939967"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.36628"
                           xFract="0.74094059"
                           y3="3.70711"
                           yFract="0.51185333"
                           z3="5.59365"
                           zFract="0.29069212"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.71584"
                           xFract="0.51305871"
                           y3="3.70744"
                           yFract="0.51189889"
                           z3="7.2859"
                           zFract="0.37863536"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.21987"
                           xFract="0.72072526"
                           y3="5.73484"
                           yFract="0.79182893"
                           z3="7.4261"
                           zFract="0.38592131"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
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                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a37" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;s6;;s7;s7s9;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s13s14;s8s14s15;;s7s10s15s16;s17;s18;s2s4;s21;s2s4s6s14s21s22;s5s21s22s23;s6s23s24;s5s25;s6s10s18s25s26;s5s25s26s27;s10s27s28;s19s27s28s29;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s16s18s26s27s33;s17s33s34s35;s8s16s18s20s35;s17s19s26s27s30s35s36;s10s18s20s27s30s37s38;s17s37s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.245">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.05456"
                           xFract="0.97404717"
                           y3="0.02069"
                           yFract="0.00285674"
                           z3="3.61905"
                           zFract="0.18807564"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.79715"
                           xFract="0.24813863"
                           y3="1.78878"
                           yFract="0.24698296"
                           z3="3.60405"
                           zFract="0.18729612"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.00775"
                           xFract="0.00107007"
                           y3="1.78469"
                           yFract="0.24641824"
                           z3="5.54143"
                           zFract="0.28797833"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.78869"
                           xFract="0.24697053"
                           y3="7.20761"
                           yFract="0.9951793"
                           z3="5.53004"
                           zFract="0.28738642"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.10214"
                           xFract="0.01410282"
                           y3="0.12935"
                           yFract="0.0178598"
                           z3="7.28163"
                           zFract="0.37841346"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.8174"
                           xFract="0.25093462"
                           y3="2.11592"
                           yFract="0.29215229"
                           z3="7.25948"
                           zFract="0.37726236"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.16662"
                           xFract="0.02300579"
                           y3="3.74452"
                           yFract="0.51701865"
                           z3="3.62231"
                           zFract="0.18824506"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.9784"
                           xFract="0.27316444"
                           y3="5.5686"
                           yFract="0.7688756"
                           z3="3.65415"
                           zFract="0.18989972"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.21354"
                           xFract="0.99599808"
                           y3="5.51231"
                           yFract="0.76110345"
                           z3="5.66751"
                           zFract="0.29453049"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.68822"
                           xFract="0.2330983"
                           y3="3.78018"
                           yFract="0.52194235"
                           z3="5.5522"
                           zFract="0.28853803"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.11686"
                           xFract="0.98264914"
                           y3="3.59605"
                           yFract="0.49651889"
                           z3="7.32394"
                           zFract="0.38061223"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.78095"
                           xFract="0.24590184"
                           y3="5.26844"
                           yFract="0.72743149"
                           z3="7.57699"
                           zFract="0.39376279"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.78078"
                           xFract="0.52202519"
                           y3="0.08107"
                           yFract="0.01119361"
                           z3="3.72231"
                           zFract="0.19344188"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.52592"
                           xFract="0.76298263"
                           y3="2.00427"
                           yFract="0.2767364"
                           z3="3.75129"
                           zFract="0.19494792"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.52968"
                           xFract="0.48735496"
                           y3="2.00148"
                           yFract="0.27635117"
                           z3="5.4758"
                           zFract="0.28456766"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.39512"
                           xFract="0.74492263"
                           y3="0.10475"
                           yFract="0.01446319"
                           z3="5.45227"
                           zFract="0.28334485"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.49578"
                           xFract="0.48267427"
                           y3="0.32319"
                           yFract="0.04462395"
                           z3="7.16964"
                           zFract="0.37259353"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.24962"
                           xFract="0.72483294"
                           y3="1.93092"
                           yFract="0.26660871"
                           z3="7.17792"
                           zFract="0.37302383"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.50929"
                           xFract="0.48453964"
                           y3="3.74432"
                           yFract="0.51699104"
                           z3="3.7154"
                           zFract="0.19308278"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.50963"
                           xFract="0.76073341"
                           y3="5.35331"
                           yFract="0.73914978"
                           z3="3.61289"
                           zFract="0.18775551"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.53027"
                           xFract="0.48743642"
                           y3="5.68537"
                           yFract="0.78499843"
                           z3="5.56367"
                           zFract="0.28913411"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.3719"
                           xFract="0.74171656"
                           y3="3.71389"
                           yFract="0.51278946"
                           z3="5.59442"
                           zFract="0.29073213"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.72444"
                           xFract="0.51424614"
                           y3="3.69674"
                           yFract="0.5104215"
                           z3="7.28349"
                           zFract="0.37851012"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.22873"
                           xFract="0.72194859"
                           y3="5.74648"
                           yFract="0.7934361"
                           z3="7.43142"
                           zFract="0.38619778"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;s6;;s7;s7s9;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s13s14;s8s14s15;;s7s10s15s16;s17;s18;s2s4;s21;s2s4s6s14s21s22;s5s21s22s23;s6s23s24;s5s25;s6s10s18s25s26;s5s25s26s27;s10s27s28;s19s27s28s29;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s16s18s26s27s33;s17s33s34s35;s8s16s18s35;s17s19s26s27s30s35s36;s10s18s20s27s30s37s38;s17s37s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.246">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.04604"
                           xFract="0.97287078"
                           y3="0.02105"
                           yFract="0.00290645"
                           z3="3.6097"
                           zFract="0.18758974"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.78299"
                           xFract="0.24618351"
                           y3="1.78781"
                           yFract="0.24684903"
                           z3="3.61286"
                           zFract="0.18775396"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="0.00101"
                           xFract="0.00013945"
                           y3="1.77564"
                           yFract="0.24516867"
                           z3="5.54844"
                           zFract="0.28834263"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.78102"
                           xFract="0.24591151"
                           y3="7.19624"
                           yFract="0.99360941"
                           z3="5.53016"
                           zFract="0.28739265"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.10001"
                           xFract="0.01380872"
                           y3="0.12494"
                           yFract="0.01725089"
                           z3="7.29236"
                           zFract="0.37897107"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.80979"
                           xFract="0.24988388"
                           y3="2.1192"
                           yFract="0.29260517"
                           z3="7.26414"
                           zFract="0.37750453"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.1637"
                           xFract="0.02260262"
                           y3="3.75054"
                           yFract="0.51784985"
                           z3="3.61701"
                           zFract="0.18796962"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.97186"
                           xFract="0.27226144"
                           y3="5.56372"
                           yFract="0.7682018"
                           z3="3.66435"
                           zFract="0.1904298"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.21118"
                           xFract="0.99567223"
                           y3="5.52564"
                           yFract="0.76294397"
                           z3="5.67116"
                           zFract="0.29472017"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.69087"
                           xFract="0.23346419"
                           y3="3.7959"
                           yFract="0.52411286"
                           z3="5.56259"
                           zFract="0.28907798"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.12086"
                           xFract="0.98320144"
                           y3="3.5932"
                           yFract="0.49612538"
                           z3="7.33444"
                           zFract="0.3811579"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.78192"
                           xFract="0.24603577"
                           y3="5.26134"
                           yFract="0.72645117"
                           z3="7.58935"
                           zFract="0.39440512"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.78422"
                           xFract="0.52250017"
                           y3="0.08784"
                           yFract="0.01212837"
                           z3="3.72923"
                           zFract="0.1938015"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.53286"
                           xFract="0.76394086"
                           y3="2.0067"
                           yFract="0.27707192"
                           z3="3.7579"
                           zFract="0.19529143"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.53649"
                           xFract="0.48829524"
                           y3="1.99105"
                           yFract="0.27491107"
                           z3="5.46232"
                           zFract="0.28386713"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.38676"
                           xFract="0.74376833"
                           y3="0.10309"
                           yFract="0.01423399"
                           z3="5.45818"
                           zFract="0.28365198"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.49127"
                           xFract="0.48205156"
                           y3="0.32125"
                           yFract="0.04435608"
                           z3="7.17965"
                           zFract="0.37311373"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.24948"
                           xFract="0.72481361"
                           y3="1.92532"
                           yFract="0.2658355"
                           z3="7.18875"
                           zFract="0.37358665"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.50491"
                           xFract="0.48393488"
                           y3="3.73721"
                           yFract="0.51600934"
                           z3="3.71218"
                           zFract="0.19291544"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.51046"
                           xFract="0.76084801"
                           y3="5.34455"
                           yFract="0.73794025"
                           z3="3.62003"
                           zFract="0.18812657"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.53534"
                           xFract="0.48813646"
                           y3="5.69336"
                           yFract="0.78610164"
                           z3="5.5589"
                           zFract="0.28888622"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.37821"
                           xFract="0.74258781"
                           y3="3.72165"
                           yFract="0.51386091"
                           z3="5.59412"
                           zFract="0.29071654"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.73218"
                           xFract="0.51531483"
                           y3="3.68696"
                           yFract="0.50907115"
                           z3="7.28149"
                           zFract="0.37840618"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.23814"
                           xFract="0.72324786"
                           y3="5.75797"
                           yFract="0.79502256"
                           z3="7.43617"
                           zFract="0.38644463"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a18" order="S"/>
                     <bond atomRefs2="a7 a10" order="S"/>
                     <bond atomRefs2="a7 a9" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;s6;;s7;s7s9;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s13s14;s8s14s15;;s7s10s15s16;s17;s18;s2s4;s21;s2s4s6s14s21s22;s5s21s22s23;s6s23s24;s5s25;s6s10s18s25s26;s5s25s26s27;s10s27s28;s19s27s28s29;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s16s18s26s27s33;s17s33s34s35;s8s16s18;s17s19s26s27s30s35s36;s10s18s20s27s30s37s38;s17s37s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.247">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.03877"
                           xFract="0.97186699"
                           y3="0.02134"
                           yFract="0.00294649"
                           z3="3.60074"
                           zFract="0.1871241"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.76863"
                           xFract="0.24420078"
                           y3="1.78674"
                           yFract="0.24670129"
                           z3="3.62224"
                           zFract="0.18824142"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.23692"
                           xFract="0.99922624"
                           y3="1.76727"
                           yFract="0.244013"
                           z3="5.5551"
                           zFract="0.28868874"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.77249"
                           xFract="0.24473374"
                           y3="7.18593"
                           yFract="0.99218587"
                           z3="5.52989"
                           zFract="0.28737862"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.09752"
                           xFract="0.01346492"
                           y3="0.12037"
                           yFract="0.0166199"
                           z3="7.30368"
                           zFract="0.37955936"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.80196"
                           xFract="0.24880277"
                           y3="2.12186"
                           yFract="0.29297245"
                           z3="7.2692"
                           zFract="0.37776749"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.16019"
                           xFract="0.02211798"
                           y3="3.75624"
                           yFract="0.51863687"
                           z3="3.61225"
                           zFract="0.18772226"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.96389"
                           xFract="0.27116099"
                           y3="5.5590"
                           yFract="0.7675501"
                           z3="3.6745"
                           zFract="0.19095728"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.2083"
                           xFract="0.99527458"
                           y3="5.53902"
                           yFract="0.76479139"
                           z3="5.67451"
                           zFract="0.29489427"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.69418"
                           xFract="0.23392121"
                           y3="3.81181"
                           yFract="0.52630961"
                           z3="5.57274"
                           zFract="0.28960546"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.12457"
                           xFract="0.98371369"
                           y3="3.5908"
                           yFract="0.49579401"
                           z3="7.34509"
                           zFract="0.38171136"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.78296"
                           xFract="0.24617937"
                           y3="5.25467"
                           yFract="0.72553022"
                           z3="7.6010"
                           zFract="0.39501055"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.78688"
                           xFract="0.52286744"
                           y3="0.09485"
                           yFract="0.01309626"
                           z3="3.73523"
                           zFract="0.19411331"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.53927"
                           xFract="0.76482591"
                           y3="2.00916"
                           yFract="0.27741158"
                           z3="3.76402"
                           zFract="0.19560947"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.54312"
                           xFract="0.48921067"
                           y3="1.98027"
                           yFract="0.27342264"
                           z3="5.44789"
                           zFract="0.28311723"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.37891"
                           xFract="0.74268446"
                           y3="0.10118"
                           yFract="0.01397027"
                           z3="5.46504"
                           zFract="0.28400848"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.48649"
                           xFract="0.48139157"
                           y3="0.31833"
                           yFract="0.04395291"
                           z3="7.19063"
                           zFract="0.37368435"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.25086"
                           xFract="0.72500416"
                           y3="1.91868"
                           yFract="0.26491869"
                           z3="7.20027"
                           zFract="0.37418532"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.5012"
                           xFract="0.48342263"
                           y3="3.72948"
                           yFract="0.51494203"
                           z3="3.70881"
                           zFract="0.19274031"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.51057"
                           xFract="0.7608632"
                           y3="5.33594"
                           yFract="0.73675144"
                           z3="3.62781"
                           zFract="0.18853088"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.54145"
                           xFract="0.48898008"
                           y3="5.6996"
                           yFract="0.78696322"
                           z3="5.55453"
                           zFract="0.28865912"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.38522"
                           xFract="0.7435557"
                           y3="3.73032"
                           yFract="0.51505801"
                           z3="5.59283"
                           zFract="0.2906495"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.73903"
                           xFract="0.51626063"
                           y3="3.67815"
                           yFract="0.50785472"
                           z3="7.27989"
                           zFract="0.37832303"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.24808"
                           xFract="0.72462031"
                           y3="5.76929"
                           yFract="0.79658555"
                           z3="7.44037"
                           zFract="0.38666289"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
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                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;s5;;;s9;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s13s14;s8s15;;s10s15s16;s7s17;s18;s2s4;s21;s2s4s6s14s21s22;s5s21s22s23;s6s23s24;s5s7s25;s6s10s18s25s26;s5s7s25s26s27;s10s27s28;s7s19s27s28s29;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s16s18s26s27s33;s17s33s34s35;s8s16s18;s17s19s26s27s30s35s36;s10s18s20s27s30s37s38;s17s37s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.248">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.03278"
                           xFract="0.97103993"
                           y3="0.02152"
                           yFract="0.00297134"
                           z3="3.59224"
                           zFract="0.18668237"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.75406"
                           xFract="0.24218905"
                           y3="1.78556"
                           yFract="0.24653836"
                           z3="3.63217"
                           zFract="0.18875746"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.23045"
                           xFract="0.9983329"
                           y3="1.75958"
                           yFract="0.24295121"
                           z3="5.56146"
                           zFract="0.28901926"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.76315"
                           xFract="0.24344414"
                           y3="7.17674"
                           yFract="0.99091698"
                           z3="5.5293"
                           zFract="0.28734796"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.09471"
                           xFract="0.01307693"
                           y3="0.11568"
                           yFract="0.01597233"
                           z3="7.31567"
                           zFract="0.38018245"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.7940"
                           xFract="0.2477037"
                           y3="2.12388"
                           yFract="0.29325136"
                           z3="7.27458"
                           zFract="0.37804708"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.15614"
                           xFract="0.02155878"
                           y3="3.76156"
                           yFract="0.51937142"
                           z3="3.60809"
                           zFract="0.18750607"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.95453"
                           xFract="0.26986863"
                           y3="5.55445"
                           yFract="0.76692186"
                           z3="3.6845"
                           zFract="0.19147696"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.20486"
                           xFract="0.9947996"
                           y3="5.5524"
                           yFract="0.76663881"
                           z3="5.67759"
                           zFract="0.29505433"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.69812"
                           xFract="0.23446522"
                           y3="3.82785"
                           yFract="0.52852431"
                           z3="5.58264"
                           zFract="0.29011994"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.12793"
                           xFract="0.98417762"
                           y3="3.58889"
                           yFract="0.49553029"
                           z3="7.35588"
                           zFract="0.3822721"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.78409"
                           xFract="0.24633539"
                           y3="5.24844"
                           yFract="0.72467002"
                           z3="7.61198"
                           zFract="0.39558116"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.7887"
                           xFract="0.52311874"
                           y3="0.1021"
                           yFract="0.0140973"
                           z3="3.74021"
                           zFract="0.19437211"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.54516"
                           xFract="0.76563916"
                           y3="2.01167"
                           yFract="0.27775814"
                           z3="3.76963"
                           zFract="0.19590102"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.54957"
                           xFract="0.49010124"
                           y3="1.96916"
                           yFract="0.27188864"
                           z3="5.43268"
                           zFract="0.28232679"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.37164"
                           xFract="0.74168066"
                           y3="0.09905"
                           yFract="0.01367617"
                           z3="5.47287"
                           zFract="0.28441539"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.48135"
                           xFract="0.48068187"
                           y3="0.31447"
                           yFract="0.04341995"
                           z3="7.20257"
                           zFract="0.37430485"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.25375"
                           xFract="0.72540319"
                           y3="1.91102"
                           yFract="0.26386105"
                           z3="7.21244"
                           zFract="0.37481777"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.49812"
                           xFract="0.48299736"
                           y3="3.72113"
                           yFract="0.51378912"
                           z3="3.70526"
                           zFract="0.19255582"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.50994"
                           xFract="0.76077622"
                           y3="5.32753"
                           yFract="0.73559024"
                           z3="3.6362"
                           zFract="0.18896689"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.54861"
                           xFract="0.48996869"
                           y3="5.70406"
                           yFract="0.78757903"
                           z3="5.55058"
                           zFract="0.28845384"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.39293"
                           xFract="0.74462025"
                           y3="3.73981"
                           yFract="0.51636833"
                           z3="5.59065"
                           zFract="0.29053621"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.74498"
                           xFract="0.51708217"
                           y3="3.67031"
                           yFract="0.50677222"
                           z3="7.27866"
                           zFract="0.37825911"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.25852"
                           xFract="0.7260618"
                           y3="5.78043"
                           yFract="0.79812369"
                           z3="7.44404"
                           zFract="0.38685362"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;s5;;;s9;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s13s14;s8s15;;s10s15s16;s7s17;s18;s2s4;s21;s2s4s6s14s21s22;s5s21s22s23;s6s23s24;s5s7s25;s6s10s18s25s26;s5s7s25s26s27;s10s27s28;s7s19s27s28s29;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s16s18s26s27s33;s17s33s34s35;s8s16s18;s17s19s26s27s30s35s36;s10s18s20s27s30s37s38;s17s37s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.249">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.02804"
                           xFract="0.97038546"
                           y3="0.02159"
                           yFract="0.002981"
                           z3="3.58427"
                           zFract="0.18626818"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.73928"
                           xFract="0.24014832"
                           y3="1.78428"
                           yFract="0.24636163"
                           z3="3.64266"
                           zFract="0.18930261"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.22415"
                           xFract="0.99746304"
                           y3="1.75259"
                           yFract="0.24198608"
                           z3="5.56756"
                           zFract="0.28933626"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.75305"
                           xFract="0.24204959"
                           y3="7.16873"
                           yFract="0.98981101"
                           z3="5.52845"
                           zFract="0.28730379"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.09162"
                           xFract="0.01265029"
                           y3="0.11091"
                           yFract="0.01531372"
                           z3="7.32837"
                           zFract="0.38084245"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.78599"
                           xFract="0.24659773"
                           y3="2.12526"
                           yFract="0.2934419"
                           z3="7.28027"
                           zFract="0.37834278"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.15156"
                           xFract="0.02092641"
                           y3="3.76649"
                           yFract="0.52005213"
                           z3="3.6046"
                           zFract="0.1873247"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.94382"
                           xFract="0.26838986"
                           y3="5.55007"
                           yFract="0.7663171"
                           z3="3.6943"
                           zFract="0.19198625"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.20083"
                           xFract="0.99424317"
                           y3="5.5657"
                           yFract="0.76847519"
                           z3="5.6804"
                           zFract="0.29520036"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.7027"
                           xFract="0.2350976"
                           y3="3.84399"
                           yFract="0.53075281"
                           z3="5.59229"
                           zFract="0.29062144"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.13088"
                           xFract="0.98458493"
                           y3="3.58749"
                           yFract="0.49533698"
                           z3="7.36682"
                           zFract="0.38284063"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.78533"
                           xFract="0.2465066"
                           y3="5.24264"
                           yFract="0.72386919"
                           z3="7.62235"
                           zFract="0.39612007"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.78964"
                           xFract="0.52324852"
                           y3="0.10952"
                           yFract="0.0151218"
                           z3="3.74408"
                           zFract="0.19457323"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.55053"
                           xFract="0.76638062"
                           y3="2.01423"
                           yFract="0.27811161"
                           z3="3.77472"
                           zFract="0.19616553"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.55582"
                           xFract="0.4909642"
                           y3="1.95776"
                           yFract="0.2703146"
                           z3="5.41686"
                           zFract="0.28150465"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.36501"
                           xFract="0.74076524"
                           y3="0.09674"
                           yFract="0.01335722"
                           z3="5.48168"
                           zFract="0.28487323"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.47578"
                           xFract="0.4799128"
                           y3="0.30971"
                           yFract="0.04276272"
                           z3="7.21543"
                           zFract="0.37497316"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.25815"
                           xFract="0.72601071"
                           y3="1.90233"
                           yFract="0.26266119"
                           z3="7.22522"
                           zFract="0.37548193"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.49566"
                           xFract="0.4826577"
                           y3="3.71218"
                           yFract="0.51255336"
                           z3="3.70155"
                           zFract="0.19236302"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.50851"
                           xFract="0.76057877"
                           y3="5.31938"
                           yFract="0.73446495"
                           z3="3.64518"
                           zFract="0.18943357"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.55682"
                           xFract="0.49110227"
                           y3="5.70668"
                           yFract="0.78794078"
                           z3="5.54709"
                           zFract="0.28827247"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.40133"
                           xFract="0.74578006"
                           y3="3.75003"
                           yFract="0.51777944"
                           z3="5.5877"
                           zFract="0.2903829"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.75003"
                           xFract="0.51777944"
                           y3="3.66345"
                           yFract="0.50582504"
                           z3="7.27776"
                           zFract="0.37821234"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.26946"
                           xFract="0.72757232"
                           y3="5.79138"
                           yFract="0.7996356"
                           z3="7.44723"
                           zFract="0.3870194"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;s5;;;s9;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s13s14;s8s15;;s10s15s16;s7s17;s18;s2s4;s21;s2s4s6s14s21s22;s5s21s22s23;s6s23s24;s5s7s25;s6s10s18s25s26;s5s7s25s26s27;s10s27s28;s7s19s27s28s29;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s16s18s23s26s27s33;s17s33s34s35;s8s16s18;s17s19s26s27s30s35s36s37;s10s18s20s27s30s37s38;s17s37s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.250">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.02456"
                           xFract="0.96990497"
                           y3="0.02151"
                           yFract="0.00296996"
                           z3="3.57689"
                           zFract="0.18588466"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.72425"
                           xFract="0.23807308"
                           y3="1.78289"
                           yFract="0.24616971"
                           z3="3.6537"
                           zFract="0.18987634"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.21802"
                           xFract="0.99661665"
                           y3="1.74631"
                           yFract="0.24111898"
                           z3="5.57346"
                           zFract="0.28964288"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.7423"
                           xFract="0.24056531"
                           y3="7.16194"
                           yFract="0.98887349"
                           z3="5.52743"
                           zFract="0.28725078"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.08829"
                           xFract="0.0121905"
                           y3="0.10607"
                           yFract="0.01464545"
                           z3="7.34186"
                           zFract="0.3815435"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.77799"
                           xFract="0.24549315"
                           y3="2.12597"
                           yFract="0.29353993"
                           z3="7.28619"
                           zFract="0.37865043"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.14652"
                           xFract="0.02023052"
                           y3="3.77096"
                           yFract="0.52066931"
                           z3="3.60184"
                           zFract="0.18718127"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.93181"
                           xFract="0.2667316"
                           y3="5.54587"
                           yFract="0.76573719"
                           z3="3.70384"
                           zFract="0.19248203"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.19616"
                           xFract="0.99359836"
                           y3="5.57884"
                           yFract="0.77028947"
                           z3="5.68294"
                           zFract="0.29533236"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.70788"
                           xFract="0.23581282"
                           y3="3.86016"
                           yFract="0.53298546"
                           z3="5.60168"
                           zFract="0.29110942"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.13335"
                           xFract="0.98492597"
                           y3="3.58663"
                           yFract="0.49521824"
                           z3="7.37789"
                           zFract="0.38341592"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.78671"
                           xFract="0.24669715"
                           y3="5.23728"
                           yFract="0.72312912"
                           z3="7.63215"
                           zFract="0.39662936"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.78968"
                           xFract="0.52325405"
                           y3="0.11708"
                           yFract="0.01616564"
                           z3="3.74674"
                           zFract="0.19471146"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.55538"
                           xFract="0.76705027"
                           y3="2.01685"
                           yFract="0.27847336"
                           z3="3.77925"
                           zFract="0.19640095"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.56186"
                           xFract="0.49179816"
                           y3="1.94608"
                           yFract="0.26870191"
                           z3="5.40062"
                           zFract="0.28066069"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.35909"
                           xFract="0.73994784"
                           y3="0.0943"
                           yFract="0.01302032"
                           z3="5.49145"
                           zFract="0.28538096"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.46969"
                           xFract="0.47907194"
                           y3="0.30408"
                           yFract="0.04198536"
                           z3="7.22917"
                           zFract="0.3756872"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.26404"
                           xFract="0.72682396"
                           y3="1.89264"
                           yFract="0.26132326"
                           z3="7.23857"
                           zFract="0.3761757"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.49379"
                           xFract="0.48239951"
                           y3="3.70268"
                           yFract="0.51124166"
                           z3="3.69766"
                           zFract="0.19216086"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.50624"
                           xFract="0.76026534"
                           y3="5.31157"
                           yFract="0.73338659"
                           z3="3.65468"
                           zFract="0.18992727"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.56603"
                           xFract="0.49237393"
                           y3="5.70744"
                           yFract="0.78804571"
                           z3="5.54408"
                           zFract="0.28811605"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.41042"
                           xFract="0.74703515"
                           y3="3.76089"
                           yFract="0.51927891"
                           z3="5.5841"
                           zFract="0.29019582"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.7542"
                           xFract="0.5183552"
                           y3="3.65753"
                           yFract="0.50500765"
                           z3="7.27715"
                           zFract="0.37818064"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.28089"
                           xFract="0.7291505"
                           y3="5.8021"
                           yFract="0.80111574"
                           z3="7.44997"
                           zFract="0.38716179"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" 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 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;s5;;;s9;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s13s14;s8s15;;s10s15s16;s7s17;s18;s2s4;s21;s2s4s6s14s21s22;s5s21s22s23;s6s23s24;s5s7s25;s6s10s18s25s26;s5s7s25s26s27;s10s27s28;s7s19s27s28s29;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s16s18s23s26s27s33;s17s33s34s35;s8s16s18;s17s19s26s27s30s35s36s37;s10s18s20s27s30s38;s17s37s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.251">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.02233"
                           xFract="0.96959706"
                           y3="0.02125"
                           yFract="0.00293406"
                           z3="3.57018"
                           zFract="0.18553595"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.70898"
                           xFract="0.2359647"
                           y3="1.78141"
                           yFract="0.24596536"
                           z3="3.66528"
                           zFract="0.19047813"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.21207"
                           xFract="0.99579511"
                           y3="1.74076"
                           yFract="0.24035267"
                           z3="5.57921"
                           zFract="0.28994169"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.73101"
                           xFract="0.23900646"
                           y3="7.15642"
                           yFract="0.98811133"
                           z3="5.5263"
                           zFract="0.28719205"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.08476"
                           xFract="0.0117031"
                           y3="0.10119"
                           yFract="0.01397165"
                           z3="7.3562"
                           zFract="0.38228873"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.77008"
                           xFract="0.24440099"
                           y3="2.12599"
                           yFract="0.29354269"
                           z3="7.29232"
                           zFract="0.378969"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.14103"
                           xFract="0.01947249"
                           y3="3.77495"
                           yFract="0.52122023"
                           z3="3.59986"
                           zFract="0.18707837"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.91854"
                           xFract="0.26489936"
                           y3="5.54185"
                           yFract="0.76518214"
                           z3="3.71305"
                           zFract="0.19296065"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.1908"
                           xFract="0.99285829"
                           y3="5.59176"
                           yFract="0.77207338"
                           z3="5.68521"
                           zFract="0.29545033"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.71368"
                           xFract="0.23661364"
                           y3="3.87631"
                           yFract="0.53521535"
                           z3="5.61083"
                           zFract="0.29158493"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.13527"
                           xFract="0.98519107"
                           y3="3.58634"
                           yFract="0.4951782"
                           z3="7.38909"
                           zFract="0.38399796"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.78823"
                           xFract="0.24690702"
                           y3="5.23238"
                           yFract="0.72245256"
                           z3="7.64142"
                           zFract="0.39711111"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.78878"
                           xFract="0.52312978"
                           y3="0.12471"
                           yFract="0.01721914"
                           z3="3.7481"
                           zFract="0.19478214"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.55971"
                           xFract="0.76764813"
                           y3="2.01952"
                           yFract="0.27884202"
                           z3="3.7832"
                           zFract="0.19660622"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.56769"
                           xFract="0.49260313"
                           y3="1.93416"
                           yFract="0.26705607"
                           z3="5.38415"
                           zFract="0.27980477"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.35391"
                           xFract="0.73923262"
                           y3="0.09177"
                           yFract="0.012671"
                           z3="5.50216"
                           zFract="0.28593754"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.46303"
                           xFract="0.47815237"
                           y3="0.29761"
                           yFract="0.04109203"
                           z3="7.24376"
                           zFract="0.37644542"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.27138"
                           xFract="0.72783742"
                           y3="1.88197"
                           yFract="0.25985002"
                           z3="7.25246"
                           zFract="0.37689754"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.49249"
                           xFract="0.48222001"
                           y3="3.69265"
                           yFract="0.50985678"
                           z3="3.69358"
                           zFract="0.19194883"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.50308"
                           xFract="0.75982903"
                           y3="5.30419"
                           yFract="0.73236761"
                           z3="3.66466"
                           zFract="0.19044591"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.5762"
                           xFract="0.49377814"
                           y3="5.70633"
                           yFract="0.78789245"
                           z3="5.54156"
                           zFract="0.28798509"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.42018"
                           xFract="0.74838275"
                           y3="3.77228"
                           yFract="0.52085157"
                           z3="5.57999"
                           zFract="0.28998223"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.75753"
                           xFract="0.51881499"
                           y3="3.65252"
                           yFract="0.5043159"
                           z3="7.27676"
                           zFract="0.37816037"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.29278"
                           xFract="0.73079219"
                           y3="5.81257"
                           yFract="0.80256137"
                           z3="7.4523"
                           zFract="0.38728287"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" 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 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;s5;;;s9;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s13s14;s8s15;;s10s15s16;s7s17;s18;s2s4;s21;s2s4s6s14s21s22;s5s21s22s23;s6s23s24;s5s7s25;s6s10s25s26;s5s7s25s26s27;s10s27s28;s7s19s27s28s29;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s16s18s23s26s27s33;s17s33s34s35;s8s16s18;s17s19s26s27s30s36s37;s10s18s20s27s30s38;s17s37s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.252">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.02136"
                           xFract="0.96946313"
                           y3="0.02078"
                           yFract="0.00286917"
                           z3="3.56423"
                           zFract="0.18522674"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.69347"
                           xFract="0.23382318"
                           y3="1.77985"
                           yFract="0.24574996"
                           z3="3.67739"
                           zFract="0.19110747"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.20632"
                           xFract="0.99500119"
                           y3="1.73594"
                           yFract="0.23968716"
                           z3="5.58486"
                           zFract="0.29023531"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.71933"
                           xFract="0.23739376"
                           y3="7.15222"
                           yFract="0.98753142"
                           z3="5.52512"
                           zFract="0.28713073"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.08109"
                           xFract="0.01119637"
                           y3="0.09632"
                           yFract="0.01329923"
                           z3="7.37144"
                           zFract="0.38308072"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.76232"
                           xFract="0.24332954"
                           y3="2.12531"
                           yFract="0.2934488"
                           z3="7.29861"
                           zFract="0.37929588"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.13514"
                           xFract="0.01865924"
                           y3="3.7784"
                           yFract="0.52169658"
                           z3="3.59871"
                           zFract="0.18701861"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.90408"
                           xFract="0.26290282"
                           y3="5.53798"
                           yFract="0.76464779"
                           z3="3.72186"
                           zFract="0.19341849"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.18472"
                           xFract="0.9920188"
                           y3="5.60435"
                           yFract="0.77381173"
                           z3="5.68721"
                           zFract="0.29555426"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.72006"
                           xFract="0.23749455"
                           y3="3.8924"
                           yFract="0.53743695"
                           z3="5.61975"
                           zFract="0.29204849"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.1366"
                           xFract="0.98537471"
                           y3="3.58666"
                           yFract="0.49522238"
                           z3="7.40042"
                           zFract="0.38458676"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.78993"
                           xFract="0.24714174"
                           y3="5.22795"
                           yFract="0.72184089"
                           z3="7.65022"
                           zFract="0.39756843"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.78691"
                           xFract="0.52287158"
                           y3="0.13231"
                           yFract="0.01826849"
                           z3="3.7481"
                           zFract="0.19478214"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.56353"
                           xFract="0.76817557"
                           y3="2.02225"
                           yFract="0.27921896"
                           z3="3.78655"
                           zFract="0.19678032"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.57331"
                           xFract="0.4933791"
                           y3="1.92205"
                           yFract="0.265384"
                           z3="5.3677"
                           zFract="0.27894989"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.34951"
                           xFract="0.7386251"
                           y3="0.08922"
                           yFract="0.01231891"
                           z3="5.51375"
                           zFract="0.28653985"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.45572"
                           xFract="0.47714305"
                           y3="0.29032"
                           yFract="0.04008547"
                           z3="7.25915"
                           zFract="0.37724521"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.28012"
                           xFract="0.72904418"
                           y3="1.87033"
                           yFract="0.25824284"
                           z3="7.26686"
                           zFract="0.37764588"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.49172"
                           xFract="0.48211369"
                           y3="3.68213"
                           yFract="0.50840425"
                           z3="3.6893"
                           zFract="0.19172641"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.49901"
                           xFract="0.75926707"
                           y3="5.29734"
                           yFract="0.73142181"
                           z3="3.67504"
                           zFract="0.19098534"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.58723"
                           xFract="0.49530109"
                           y3="5.70335"
                           yFract="0.78748099"
                           z3="5.53953"
                           zFract="0.28787959"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.43058"
                           xFract="0.74981871"
                           y3="3.78408"
                           yFract="0.52248084"
                           z3="5.57551"
                           zFract="0.28974941"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.76005"
                           xFract="0.51916293"
                           y3="3.64836"
                           yFract="0.50374151"
                           z3="7.27654"
                           zFract="0.37814894"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.30514"
                           xFract="0.73249878"
                           y3="5.82275"
                           yFract="0.80396696"
                           z3="7.45428"
                           zFract="0.38738577"/>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
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                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
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                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
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                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
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                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a33" order="S"/>
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                     <bond atomRefs2="a21 a24" order="S"/>
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                     <bond atomRefs2="a22 a23" order="S"/>
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                     <bond atomRefs2="a22 a34" order="S"/>
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                     <bond atomRefs2="a23 a25" order="S"/>
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                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
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                     <bond atomRefs2="a26 a35" order="S"/>
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                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" 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 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;s5;;;s9;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s13s14;s8s15;;s10s15s16;s7s17;s18;s2s4;s21;s2s4s6s14s21s22;s5s21s22s23;s6s23s24;s5s7s25;s6s10s25s26;s5s7s25s26s27;s10s27s28;s7s19s27s28s29;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s16s18s23s26s27s33;s17s33s34s35;s8s16s18;s17s19s26s27s30s36s37;s10s18s20s27s30s38;s17s37s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.253">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.02164"
                           xFract="0.96950179"
                           y3="0.02008"
                           yFract="0.00277251"
                           z3="3.5591"
                           zFract="0.18496014"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67772"
                           xFract="0.23164852"
                           y3="1.77822"
                           yFract="0.2455249"
                           z3="3.6900"
                           zFract="0.19176279"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.20075"
                           xFract="0.99423212"
                           y3="1.73188"
                           yFract="0.23912658"
                           z3="5.59047"
                           zFract="0.29052686"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.70742"
                           xFract="0.23574931"
                           y3="7.14938"
                           yFract="0.98713929"
                           z3="5.52396"
                           zFract="0.28707045"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.07734"
                           xFract="0.0106786"
                           y3="0.09149"
                           yFract="0.01263234"
                           z3="7.38763"
                           zFract="0.38392209"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.75477"
                           xFract="0.24228708"
                           y3="2.12391"
                           yFract="0.2932555"
                           z3="7.30502"
                           zFract="0.37962899"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.12886"
                           xFract="0.01779214"
                           y3="3.78126"
                           yFract="0.52209147"
                           z3="3.59844"
                           zFract="0.18700457"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.88849"
                           xFract="0.26075026"
                           y3="5.53428"
                           yFract="0.76413692"
                           z3="3.73023"
                           zFract="0.19385347"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.1779"
                           xFract="0.99107714"
                           y3="5.61653"
                           yFract="0.77549346"
                           z3="5.68895"
                           zFract="0.29564469"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.7270"
                           xFract="0.23845278"
                           y3="3.90836"
                           yFract="0.5396406"
                           z3="5.62843"
                           zFract="0.29249957"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.13726"
                           xFract="0.98546584"
                           y3="3.58762"
                           yFract="0.49535493"
                           z3="7.41186"
                           zFract="0.38518128"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.7918"
                           xFract="0.24739994"
                           y3="5.22403"
                           yFract="0.72129965"
                           z3="7.65857"
                           zFract="0.39800236"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.78408"
                           xFract="0.52248084"
                           y3="0.13978"
                           yFract="0.0192999"
                           z3="3.74666"
                           zFract="0.19470731"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.56685"
                           xFract="0.76863397"
                           y3="2.02501"
                           yFract="0.27960004"
                           z3="3.78927"
                           zFract="0.19692167"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.5787"
                           xFract="0.49412332"
                           y3="1.90981"
                           yFract="0.26369398"
                           z3="5.3515"
                           zFract="0.27810801"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.3459"
                           xFract="0.73812665"
                           y3="0.08673"
                           yFract="0.01197511"
                           z3="5.52616"
                           zFract="0.28718478"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.44773"
                           xFract="0.47603984"
                           y3="0.28225"
                           yFract="0.03897122"
                           z3="7.27529"
                           zFract="0.37808398"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.29021"
                           xFract="0.73043734"
                           y3="1.85776"
                           yFract="0.25650726"
                           z3="7.28176"
                           zFract="0.37842021"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.49144"
                           xFract="0.48207503"
                           y3="3.67118"
                           yFract="0.50689235"
                           z3="3.68482"
                           zFract="0.19149359"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.49396"
                           xFract="0.7585698"
                           y3="5.29116"
                           yFract="0.73056851"
                           z3="3.68571"
                           zFract="0.19153984"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.59904"
                           xFract="0.49693173"
                           y3="5.69851"
                           yFract="0.78681272"
                           z3="5.53799"
                           zFract="0.28779956"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.44159"
                           xFract="0.7513389"
                           y3="3.79614"
                           yFract="0.524146"
                           z3="5.57082"
                           zFract="0.28950568"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.76182"
                           xFract="0.51940732"
                           y3="3.64499"
                           yFract="0.50327621"
                           z3="7.27643"
                           zFract="0.37814322"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.31791"
                           xFract="0.73426198"
                           y3="5.83257"
                           yFract="0.80532284"
                           z3="7.45597"
                           zFract="0.3874736"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" 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 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;s5;;;s9;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s13s14;s8s15;;s10s15s16;s7s17;s18;s2s4;s21;s2s4s14s21s22;s5s21s22s23;s6s23s24;s5s7s25;s6s10s25s26;s5s7s25s26s27;s10s27s28;s7s19s27s28s29;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s16s18s23s26s27s33;s17s33s34s35;s8s16s18s36;s17s19s26s27s30s36s37;s10s18s20s27s30s38;s17s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.254">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.02316"
                           xFract="0.96971166"
                           y3="0.01911"
                           yFract="0.00263858"
                           z3="3.55488"
                           zFract="0.18474084"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.66172"
                           xFract="0.22943935"
                           y3="1.77654"
                           yFract="0.24529294"
                           z3="3.7031"
                           zFract="0.19244357"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.19538"
                           xFract="0.99349067"
                           y3="1.72861"
                           yFract="0.23867508"
                           z3="5.5961"
                           zFract="0.29081944"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.69546"
                           xFract="0.23409795"
                           y3="7.14794"
                           yFract="0.98694046"
                           z3="5.5229"
                           zFract="0.28701536"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0736"
                           xFract="0.0101622"
                           y3="0.08676"
                           yFract="0.01197925"
                           z3="7.4048"
                           zFract="0.38481438"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.74749"
                           xFract="0.24128191"
                           y3="2.12178"
                           yFract="0.2929614"
                           z3="7.31152"
                           zFract="0.37996679"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.12225"
                           xFract="0.01687947"
                           y3="3.7835"
                           yFract="0.52240075"
                           z3="3.5991"
                           zFract="0.18703887"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.87186"
                           xFract="0.2584541"
                           y3="5.53075"
                           yFract="0.76364952"
                           z3="3.73809"
                           zFract="0.19426194"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.17032"
                           xFract="0.99003055"
                           y3="5.62821"
                           yFract="0.77710616"
                           z3="5.69041"
                           zFract="0.29572056"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.73449"
                           xFract="0.23948695"
                           y3="3.92412"
                           yFract="0.54181664"
                           z3="5.63691"
                           zFract="0.29294026"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.13722"
                           xFract="0.98546032"
                           y3="3.58926"
                           yFract="0.49558137"
                           z3="7.42339"
                           zFract="0.38578047"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.79386"
                           xFract="0.24768437"
                           y3="5.22064"
                           yFract="0.72083158"
                           z3="7.66653"
                           zFract="0.39841603"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.78027"
                           xFract="0.52195478"
                           y3="0.14699"
                           yFract="0.02029541"
                           z3="3.74372"
                           zFract="0.19455452"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.56967"
                           xFract="0.76902334"
                           y3="2.02778"
                           yFract="0.2799825"
                           z3="3.79133"
                           zFract="0.19702873"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.58385"
                           xFract="0.4948344"
                           y3="1.89749"
                           yFract="0.26199292"
                           z3="5.33578"
                           zFract="0.27729107"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.34309"
                           xFract="0.73773867"
                           y3="0.08436"
                           yFract="0.01164787"
                           z3="5.5393"
                           zFract="0.28786764"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.43902"
                           xFract="0.47483723"
                           y3="0.27341"
                           yFract="0.03775065"
                           z3="7.29214"
                           zFract="0.37895964"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.30157"
                           xFract="0.73200586"
                           y3="1.8443"
                           yFract="0.25464879"
                           z3="7.29715"
                           zFract="0.37922"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.49162"
                           xFract="0.48209989"
                           y3="3.65984"
                           yFract="0.5053266"
                           z3="3.68011"
                           zFract="0.19124882"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.48791"
                           xFract="0.75773446"
                           y3="5.28576"
                           yFract="0.72982292"
                           z3="3.69656"
                           zFract="0.1921037"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.61151"
                           xFract="0.49865351"
                           y3="5.69183"
                           yFract="0.78589039"
                           z3="5.53692"
                           zFract="0.28774396"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.45317"
                           xFract="0.75293779"
                           y3="3.80831"
                           yFract="0.52582636"
                           z3="5.56611"
                           zFract="0.28926091"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.76292"
                           xFract="0.5195592"
                           y3="3.64233"
                           yFract="0.50290893"
                           z3="7.27637"
                           zFract="0.3781401"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.33108"
                           xFract="0.73608041"
                           y3="5.84197"
                           yFract="0.80662073"
                           z3="7.45744"
                           zFract="0.38754999"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" 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 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;s5;;;s9;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s13s14;s8s13s15;;s10s15s16;s7s17;s18;s2s4;s21;s2s4s14s21s22;s5s21s22s23;s6s23s24;s5s7s25;s6s25s26;s5s7s25s26s27;s10s27s28;s7s19s27s28s29;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s16s18s23s26s27s33;s17s33s34s35;s8s16s18s36;s17s19s26s27s30s36s37;s10s18s20s27s30s38;s17s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.255">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.0259"
                           xFract="0.97008999"
                           y3="0.01785"
                           yFract="0.00246461"
                           z3="3.55164"
                           zFract="0.18457246"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.64552"
                           xFract="0.22720256"
                           y3="1.77482"
                           yFract="0.24505545"
                           z3="3.71666"
                           zFract="0.19314826"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.19019"
                           xFract="0.99277407"
                           y3="1.72615"
                           yFract="0.23833542"
                           z3="5.60181"
                           zFract="0.29111618"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.68363"
                           xFract="0.23246454"
                           y3="7.14793"
                           yFract="0.98693908"
                           z3="5.52201"
                           zFract="0.28696911"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.06995"
                           xFract="0.00965824"
                           y3="0.08218"
                           yFract="0.01134687"
                           z3="7.42296"
                           zFract="0.38575813"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.74052"
                           xFract="0.24031954"
                           y3="2.11892"
                           yFract="0.29256651"
                           z3="7.31805"
                           zFract="0.38030614"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.11532"
                           xFract="0.01592263"
                           y3="3.78506"
                           yFract="0.52261615"
                           z3="3.60071"
                           zFract="0.18712254"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.85429"
                           xFract="0.25602815"
                           y3="5.52738"
                           yFract="0.76318422"
                           z3="3.74537"
                           zFract="0.19464027"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.16198"
                           xFract="0.98887902"
                           y3="5.63929"
                           yFract="0.77863601"
                           z3="5.6916"
                           zFract="0.2957824"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.74249"
                           xFract="0.24059154"
                           y3="3.93959"
                           yFract="0.54395263"
                           z3="5.64517"
                           zFract="0.29336952"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.13641"
                           xFract="0.98534848"
                           y3="3.59162"
                           yFract="0.49590723"
                           z3="7.4350"
                           zFract="0.38638382"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.79611"
                           xFract="0.24799504"
                           y3="5.21784"
                           yFract="0.72044497"
                           z3="7.67414"
                           zFract="0.39881151"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.7755"
                           xFract="0.52129617"
                           y3="0.15379"
                           yFract="0.02123431"
                           z3="3.73925"
                           zFract="0.19432222"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.5720"
                           xFract="0.76934505"
                           y3="2.03051"
                           yFract="0.28035944"
                           z3="3.7927"
                           zFract="0.19709992"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.58874"
                           xFract="0.49550958"
                           y3="1.88517"
                           yFract="0.26029185"
                           z3="5.32078"
                           zFract="0.27651154"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.34106"
                           xFract="0.73745838"
                           y3="0.08222"
                           yFract="0.0113524"
                           z3="5.55307"
                           zFract="0.28858324"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.42955"
                           xFract="0.47352967"
                           y3="0.2638"
                           yFract="0.03642377"
                           z3="7.30965"
                           zFract="0.37986961"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.31412"
                           xFract="0.73373868"
                           y3="1.82998"
                           yFract="0.25267158"
                           z3="7.31302"
                           zFract="0.38004474"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.49221"
                           xFract="0.48218135"
                           y3="3.64818"
                           yFract="0.50371666"
                           z3="3.67518"
                           zFract="0.19099262"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.48081"
                           xFract="0.75675414"
                           y3="5.2813"
                           yFract="0.72920711"
                           z3="3.70745"
                           zFract="0.19266963"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.62453"
                           xFract="0.50045122"
                           y3="5.68336"
                           yFract="0.78472091"
                           z3="5.5363"
                           zFract="0.28771174"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.46529"
                           xFract="0.75461124"
                           y3="3.82042"
                           yFract="0.52749842"
                           z3="5.56156"
                           zFract="0.28902445"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.76342"
                           xFract="0.51962824"
                           y3="3.64029"
                           yFract="0.50262726"
                           z3="7.2763"
                           zFract="0.37813646"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.34457"
                           xFract="0.73794302"
                           y3="5.85087"
                           yFract="0.80784958"
                           z3="7.45879"
                           zFract="0.38762015"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" 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 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;s5;;;s9;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s13s14;s8s13s15;;s10s15s16;s7s17;s18;s2s4;s21;s2s4s14s21s22;s5s21s22s23;s6s23s24;s5s7s25;s6s25s26;s5s7s25s26s27;s10s27s28;s7s19s27s28s29;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s16s18s23s26s27s33;s17s33s34s35;s8s16s18s36;s17s19s26s30s36s37;s10s18s20s27s30s37s38;s17s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.256">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.02983"
                           xFract="0.97063261"
                           y3="0.01627"
                           yFract="0.00224645"
                           z3="3.54944"
                           zFract="0.18445813"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62914"
                           xFract="0.22494092"
                           y3="1.77311"
                           yFract="0.24481935"
                           z3="3.73066"
                           zFract="0.19387581"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.18517"
                           xFract="0.99208094"
                           y3="1.72454"
                           yFract="0.23811312"
                           z3="5.60766"
                           zFract="0.29142019"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.67211"
                           xFract="0.23087393"
                           y3="7.14938"
                           yFract="0.98713929"
                           z3="5.52137"
                           zFract="0.28693585"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.06649"
                           xFract="0.0091805"
                           y3="0.07781"
                           yFract="0.01074349"
                           z3="7.44215"
                           zFract="0.3867554"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.7339"
                           xFract="0.23940549"
                           y3="2.11532"
                           yFract="0.29206945"
                           z3="7.32458"
                           zFract="0.38064549"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.1081"
                           xFract="0.01492574"
                           y3="3.7859"
                           yFract="0.52273213"
                           z3="3.60331"
                           zFract="0.18725766"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.83587"
                           xFract="0.25348483"
                           y3="5.52418"
                           yFract="0.76274238"
                           z3="3.75203"
                           zFract="0.19498637"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.15292"
                           xFract="0.98762807"
                           y3="5.64967"
                           yFract="0.78006921"
                           z3="5.69251"
                           zFract="0.29582969"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.75096"
                           xFract="0.24176102"
                           y3="3.95469"
                           yFract="0.54603754"
                           z3="5.65321"
                           zFract="0.29378734"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.13481"
                           xFract="0.98512756"
                           y3="3.59472"
                           yFract="0.49633526"
                           z3="7.44668"
                           zFract="0.38699081"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.79857"
                           xFract="0.2483347"
                           y3="5.21566"
                           yFract="0.72014397"
                           z3="7.68143"
                           zFract="0.39919036"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.76976"
                           xFract="0.52050363"
                           y3="0.16002"
                           yFract="0.02209451"
                           z3="3.7332"
                           zFract="0.19400781"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.57385"
                           xFract="0.76960049"
                           y3="2.03318"
                           yFract="0.2807281"
                           z3="3.79336"
                           zFract="0.19713422"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.59334"
                           xFract="0.49614471"
                           y3="1.87295"
                           yFract="0.2586046"
                           z3="5.30677"
                           zFract="0.27578347"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.33978"
                           xFract="0.73728164"
                           y3="0.0804"
                           yFract="0.0111011"
                           z3="5.56733"
                           zFract="0.28932431"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.41933"
                           xFract="0.47211856"
                           y3="0.25347"
                           yFract="0.03499747"
                           z3="7.32775"
                           zFract="0.38081023"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.32778"
                           xFract="0.73562476"
                           y3="1.81486"
                           yFract="0.25058391"
                           z3="7.32937"
                           zFract="0.38089442"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.49317"
                           xFract="0.4823139"
                           y3="3.63626"
                           yFract="0.50207083"
                           z3="3.67002"
                           zFract="0.19072446"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.47265"
                           xFract="0.75562746"
                           y3="5.27794"
                           yFract="0.72874318"
                           z3="3.71822"
                           zFract="0.19322933"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.63794"
                           xFract="0.50230279"
                           y3="5.67316"
                           yFract="0.78331256"
                           z3="5.53612"
                           zFract="0.28770238"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.4779"
                           xFract="0.75635234"
                           y3="3.83228"
                           yFract="0.52913598"
                           z3="5.55735"
                           zFract="0.28880567"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.7634"
                           xFract="0.51962548"
                           y3="3.6388"
                           yFract="0.50242153"
                           z3="7.27616"
                           zFract="0.37812919"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.35832"
                           xFract="0.73984152"
                           y3="5.85917"
                           yFract="0.80899559"
                           z3="7.46009"
                           zFract="0.38768771"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a30" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a38" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" 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 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;s5;;;s9;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s13s14;s8s13s15;;s10s15s16;s7;s18;s2s4;s21;s2s4s14s21s22;s5s21s22s23;s6s23s24;s5s7s25;s6s25s26;s5s7s25s26s27;s10s27s28;s7s19s27s28s29;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s16s18s23s26s27s33s34;s17s33s34s35;s8s16s18s36;s17s19s26s30s36s37;s10s18s20s27s30s37s38;s17s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.257">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.03492"
                           xFract="0.97133541"
                           y3="0.01434"
                           yFract="0.00197997"
                           z3="3.54834"
                           zFract="0.18440097"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.61262"
                           xFract="0.22265995"
                           y3="1.77144"
                           yFract="0.24458876"
                           z3="3.74505"
                           zFract="0.19462364"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.18032"
                           xFract="0.99141128"
                           y3="1.7238"
                           yFract="0.23801095"
                           z3="5.61372"
                           zFract="0.29173512"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.66109"
                           xFract="0.22935236"
                           y3="7.15229"
                           yFract="0.98754108"
                           z3="5.52105"
                           zFract="0.28691922"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.06335"
                           xFract="0.00874695"
                           y3="0.0737"
                           yFract="0.01017601"
                           z3="7.46234"
                           zFract="0.38780464"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.72766"
                           xFract="0.23854391"
                           y3="2.11098"
                           yFract="0.29147021"
                           z3="7.33108"
                           zFract="0.38098328"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.10062"
                           xFract="0.01389295"
                           y3="3.78599"
                           yFract="0.52274456"
                           z3="3.60691"
                           zFract="0.18744474"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81669"
                           xFract="0.25083659"
                           y3="5.52117"
                           yFract="0.76232678"
                           z3="3.75799"
                           zFract="0.19529611"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.14318"
                           xFract="0.98628323"
                           y3="5.65928"
                           yFract="0.7813961"
                           z3="5.69315"
                           zFract="0.29586295"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.75987"
                           xFract="0.24299126"
                           y3="3.96933"
                           yFract="0.54805894"
                           z3="5.66104"
                           zFract="0.29419425"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.13237"
                           xFract="0.98479066"
                           y3="3.59859"
                           yFract="0.4968696"
                           z3="7.45839"
                           zFract="0.38759936"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.80123"
                           xFract="0.24870197"
                           y3="5.21416"
                           yFract="0.71993686"
                           z3="7.68845"
                           zFract="0.39955517"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.76309"
                           xFract="0.51958268"
                           y3="0.16551"
                           yFract="0.02285253"
                           z3="3.72555"
                           zFract="0.19361026"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.57522"
                           xFract="0.76978965"
                           y3="2.03571"
                           yFract="0.28107743"
                           z3="3.79328"
                           zFract="0.19713006"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.59763"
                           xFract="0.49673705"
                           y3="1.86092"
                           yFract="0.25694357"
                           z3="5.2940"
                           zFract="0.27511983"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.33916"
                           xFract="0.73719604"
                           y3="0.07898"
                           yFract="0.01090504"
                           z3="5.58195"
                           zFract="0.29008409"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.40833"
                           xFract="0.47059975"
                           y3="0.2424"
                           yFract="0.033469"
                           z3="7.34637"
                           zFract="0.38177788"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.34242"
                           xFract="0.73764616"
                           y3="1.79899"
                           yFract="0.24839269"
                           z3="7.3462"
                           zFract="0.38176904"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.49445"
                           xFract="0.48249063"
                           y3="3.62417"
                           yFract="0.50040152"
                           z3="3.66463"
                           zFract="0.19044435"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.46341"
                           xFract="0.75435166"
                           y3="5.27583"
                           yFract="0.72845185"
                           z3="3.72867"
                           zFract="0.1937724"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.65162"
                           xFract="0.50419163"
                           y3="5.66129"
                           yFract="0.78167363"
                           z3="5.53634"
                           zFract="0.28771382"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.49093"
                           xFract="0.75815144"
                           y3="3.84368"
                           yFract="0.53071001"
                           z3="5.55368"
                           zFract="0.28861494"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.76296"
                           xFract="0.51956473"
                           y3="3.63776"
                           yFract="0.50227794"
                           z3="7.2759"
                           zFract="0.37811568"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.37224"
                           xFract="0.74176351"
                           y3="5.86676"
                           yFract="0.81004357"
                           z3="7.46147"
                           zFract="0.38775942"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" 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 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;s5;;;s9;s2s3;s11;s11s12;s2s3s6s11s12s13;s3s6s13s14;s8s13s15;;s10s15s16;s7;s18;s2s4;s21;s2s4s14s21s22;s5s21s22s23;s6s23s24;s5s7s25;s6s25s26;s5s7s25s26s27;s10s27s28;s7s19s28s29;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s16s18s23s26s27s33s34;s17s33s34s35;s8s16s18s36;s17s19s26s36s37;s10s18s20s27s30s37s38;s17s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.258">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.04111"
                           xFract="0.97219008"
                           y3="0.01206"
                           yFract="0.00166517"
                           z3="3.54839"
                           zFract="0.18440356"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.59603"
                           xFract="0.22036931"
                           y3="1.76986"
                           yFract="0.24437061"
                           z3="3.75977"
                           zFract="0.19538861"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.1756"
                           xFract="0.99075957"
                           y3="1.72398"
                           yFract="0.2380358"
                           z3="5.62005"
                           zFract="0.29206408"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.65073"
                           xFract="0.22792192"
                           y3="7.15666"
                           yFract="0.98814446"
                           z3="5.52112"
                           zFract="0.28692286"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.06066"
                           xFract="0.00837553"
                           y3="0.06992"
                           yFract="0.00965409"
                           z3="7.48353"
                           zFract="0.38890584"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.72183"
                           xFract="0.23773894"
                           y3="2.10594"
                           yFract="0.29077432"
                           z3="7.33751"
                           zFract="0.38131744"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.0929"
                           xFract="0.01282702"
                           y3="3.7853"
                           yFract="0.52264929"
                           z3="3.61151"
                           zFract="0.1876838"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.79689"
                           xFract="0.24810273"
                           y3="5.51837"
                           yFract="0.76194017"
                           z3="3.7632"
                           zFract="0.19556686"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.13288"
                           xFract="0.98486108"
                           y3="5.66807"
                           yFract="0.78260976"
                           z3="5.6935"
                           zFract="0.29588114"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.76915"
                           xFract="0.24427258"
                           y3="3.98339"
                           yFract="0.55000025"
                           z3="5.66864"
                           zFract="0.29458921"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.12908"
                           xFract="0.9843364"
                           y3="3.60326"
                           yFract="0.4975144"
                           z3="7.47011"
                           zFract="0.38820843"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.80408"
                           xFract="0.24909548"
                           y3="5.21339"
                           yFract="0.71983055"
                           z3="7.69523"
                           zFract="0.39990752"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.75552"
                           xFract="0.51853746"
                           y3="0.17007"
                           yFract="0.02348215"
                           z3="3.71629"
                           zFract="0.19312903"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.57612"
                           xFract="0.76991391"
                           y3="2.03806"
                           yFract="0.2814019"
                           z3="3.79246"
                           zFract="0.19708745"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.60158"
                           xFract="0.49728244"
                           y3="1.84918"
                           yFract="0.25532259"
                           z3="5.28271"
                           zFract="0.27453311"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.33915"
                           xFract="0.73719466"
                           y3="0.07808"
                           yFract="0.01078077"
                           z3="5.59675"
                           zFract="0.29085322"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.39658"
                           xFract="0.46897739"
                           y3="0.23061"
                           yFract="0.03184111"
                           z3="7.36545"
                           zFract="0.38276943"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.35795"
                           xFract="0.73979044"
                           y3="1.78244"
                           yFract="0.24610757"
                           z3="7.36352"
                           zFract="0.38266913"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.49602"
                           xFract="0.48270741"
                           y3="3.61198"
                           yFract="0.4987184"
                           z3="3.65903"
                           zFract="0.19015333"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.45308"
                           xFract="0.75292536"
                           y3="5.27514"
                           yFract="0.72835658"
                           z3="3.73861"
                           zFract="0.19428896"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.66541"
                           xFract="0.50609566"
                           y3="5.64784"
                           yFract="0.77981654"
                           z3="5.53695"
                           zFract="0.28774552"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.50434"
                           xFract="0.760003"
                           y3="3.85438"
                           yFract="0.5321874"
                           z3="5.55076"
                           zFract="0.2884632"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.76218"
                           xFract="0.51945703"
                           y3="3.63709"
                           yFract="0.50218543"
                           z3="7.27548"
                           zFract="0.37809385"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.38622"
                           xFract="0.74369377"
                           y3="5.87353"
                           yFract="0.81097833"
                           z3="7.46303"
                           zFract="0.38784049"/>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
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                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
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                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
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                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a21 a22" order="S"/>
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                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
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                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
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                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;;;;s9;s2s3;s11;s11s12;s2s3s11s12s13;s3s6s13s14;s8s13s15;;s10s15s16;s7;s18;s2s4;s21;s2s4s14s21s22;s5s21s22s23;s6s23s24;s5s7s25;s6s25s26;s5s7s25s26s27;s10s27s28;s7s19s28s29;s2s12s14s22s23;s31;s12s14s16s31s32;s22s23s26s31s32s33;s6s14s16s18s23s26s27s33s34;s17s33s34s35;s8s16s18s36;s17s19s26s36s37;s10s18s20s27s30s37s38;s17s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.259">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.04834"
                           xFract="0.97318835"
                           y3="0.0094"
                           yFract="0.00129789"
                           z3="3.54963"
                           zFract="0.184468"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.57946"
                           xFract="0.21808143"
                           y3="1.76842"
                           yFract="0.24417178"
                           z3="3.77476"
                           zFract="0.19616761"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.17099"
                           xFract="0.99012306"
                           y3="1.72511"
                           yFract="0.23819182"
                           z3="5.62672"
                           zFract="0.2924107"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.64121"
                           xFract="0.22660746"
                           y3="7.16247"
                           yFract="0.98894667"
                           z3="5.52165"
                           zFract="0.2869504"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.05856"
                           xFract="0.00808558"
                           y3="0.06649"
                           yFract="0.0091805"
                           z3="7.50568"
                           zFract="0.39005694"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.71644"
                           xFract="0.23699473"
                           y3="2.1002"
                           yFract="0.28998178"
                           z3="7.34383"
                           zFract="0.38164588"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.08496"
                           xFract="0.01173072"
                           y3="3.78383"
                           yFract="0.52244632"
                           z3="3.61713"
                           zFract="0.18797586"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.77659"
                           xFract="0.24529984"
                           y3="5.51579"
                           yFract="0.76158395"
                           z3="3.76763"
                           zFract="0.19579708"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.12211"
                           xFract="0.98337403"
                           y3="5.67597"
                           yFract="0.78370054"
                           z3="5.69359"
                           zFract="0.29588582"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.77873"
                           xFract="0.24559532"
                           y3="3.99677"
                           yFract="0.55184767"
                           z3="5.67603"
                           zFract="0.29497326"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.12495"
                           xFract="0.98376616"
                           y3="3.60873"
                           yFract="0.49826966"
                           z3="7.48182"
                           zFract="0.38881698"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.80714"
                           xFract="0.24951799"
                           y3="5.2134"
                           yFract="0.71983193"
                           z3="7.7018"
                           zFract="0.40024895"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.74706"
                           xFract="0.51736936"
                           y3="0.17354"
                           yFract="0.02396126"
                           z3="3.70544"
                           zFract="0.19256517"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.57655"
                           xFract="0.76997329"
                           y3="2.04015"
                           yFract="0.28169047"
                           z3="3.79088"
                           zFract="0.19700534"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.60515"
                           xFract="0.49777536"
                           y3="1.8378"
                           yFract="0.25375132"
                           z3="5.27314"
                           zFract="0.27403578"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.33963"
                           xFract="0.73726093"
                           y3="0.07779"
                           yFract="0.01074073"
                           z3="5.61157"
                           zFract="0.29162339"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.38407"
                           xFract="0.46725009"
                           y3="0.2181"
                           yFract="0.03011381"
                           z3="7.3849"
                           zFract="0.38378022"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.37422"
                           xFract="0.74203689"
                           y3="1.76528"
                           yFract="0.24373823"
                           z3="7.38136"
                           zFract="0.38359625"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.49781"
                           xFract="0.48295456"
                           y3="3.59979"
                           yFract="0.49703529"
                           z3="3.65323"
                           zFract="0.18985191"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.44168"
                           xFract="0.75135132"
                           y3="5.2760"
                           yFract="0.72847532"
                           z3="3.74782"
                           zFract="0.19476759"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.67918"
                           xFract="0.50799694"
                           y3="5.63293"
                           yFract="0.77775786"
                           z3="5.53794"
                           zFract="0.28779696"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.51807"
                           xFract="0.76189875"
                           y3="3.86414"
                           yFract="0.53353499"
                           z3="5.54877"
                           zFract="0.28835978"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.76116"
                           xFract="0.51931619"
                           y3="3.63667"
                           yFract="0.50212744"
                           z3="7.27485"
                           zFract="0.37806111"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.40014"
                           xFract="0.74561575"
                           y3="5.87934"
                           yFract="0.81178053"
                           z3="7.46491"
                           zFract="0.38793819"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;;;;s9;s2s3;s11;s11s12;s2s3s11s12s13;s3s6s13s14;s8s13s15;;s10s15s16;s7;s18;s2s4;s21;s2s4s14s21s22;s5s21s22s23;s23s24;s5s7s25;s6s25s26;s5s7s25s26s27;s10s27s28;s7s19s28s29;s2s12s14s22s23;s31;s12s14s31s32;s22s23s26s31s32s33;s6s14s16s18s23s26s27s33s34;s17s33s34s35;s8s16s18s36;s17s19s26s36s37;s10s18s20s30s37s38;s17s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.260">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.05651"
                           xFract="0.97431641"
                           y3="0.00636"
                           yFract="0.00087815"
                           z3="3.55207"
                           zFract="0.18459481"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.5630"
                           xFract="0.21580874"
                           y3="1.76719"
                           yFract="0.24400195"
                           z3="3.78994"
                           zFract="0.19695649"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.16646"
                           xFract="0.98949758"
                           y3="1.72721"
                           yFract="0.23848178"
                           z3="5.63376"
                           zFract="0.29277656"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.63265"
                           xFract="0.22542556"
                           y3="7.16968"
                           yFract="0.98994218"
                           z3="5.52273"
                           zFract="0.28700653"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.05721"
                           xFract="0.00789918"
                           y3="0.06346"
                           yFract="0.00876214"
                           z3="7.52874"
                           zFract="0.39125533"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.7115"
                           xFract="0.23631264"
                           y3="2.09381"
                           yFract="0.28909949"
                           z3="7.35002"
                           zFract="0.38196756"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.07682"
                           xFract="0.0106068"
                           y3="3.78155"
                           yFract="0.52213151"
                           z3="3.62375"
                           zFract="0.18831989"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.75593"
                           xFract="0.24244725"
                           y3="5.51347"
                           yFract="0.76126361"
                           z3="3.77124"
                           zFract="0.19598468"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.11105"
                           xFract="0.98184694"
                           y3="5.68296"
                           yFract="0.78466568"
                           z3="5.69339"
                           zFract="0.29587543"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.78854"
                           xFract="0.24694982"
                           y3="4.00933"
                           yFract="0.55358187"
                           z3="5.68316"
                           zFract="0.29534379"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.11998"
                           xFract="0.98307993"
                           y3="3.61502"
                           yFract="0.49913815"
                           z3="7.49348"
                           zFract="0.38942293"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.81038"
                           xFract="0.24996534"
                           y3="5.21423"
                           yFract="0.71994653"
                           z3="7.7082"
                           zFract="0.40058155"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.73775"
                           xFract="0.5160839"
                           y3="0.17574"
                           yFract="0.02426502"
                           z3="3.69302"
                           zFract="0.19191973"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.57652"
                           xFract="0.76996914"
                           y3="2.04192"
                           yFract="0.28193486"
                           z3="3.78854"
                           zFract="0.19688374"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.60829"
                           xFract="0.49820891"
                           y3="1.82688"
                           yFract="0.25224355"
                           z3="5.26551"
                           zFract="0.27363926"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.34048"
                           xFract="0.7373783"
                           y3="0.07822"
                           yFract="0.0108001"
                           z3="5.62623"
                           zFract="0.29238524"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.37086"
                           xFract="0.46542614"
                           y3="0.20488"
                           yFract="0.02828848"
                           z3="7.40466"
                           zFract="0.38480711"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.39112"
                           xFract="0.74437033"
                           y3="1.74757"
                           yFract="0.24129295"
                           z3="7.39974"
                           zFract="0.38455142"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.49979"
                           xFract="0.48322795"
                           y3="3.58767"
                           yFract="0.49536184"
                           z3="3.64725"
                           zFract="0.18954114"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.42923"
                           xFract="0.74963231"
                           y3="5.27856"
                           yFract="0.72882879"
                           z3="3.75609"
                           zFract="0.19519737"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.69278"
                           xFract="0.50987473"
                           y3="5.61668"
                           yFract="0.77551417"
                           z3="5.5393"
                           zFract="0.28786764"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.53204"
                           xFract="0.76382764"
                           y3="3.87273"
                           yFract="0.53472104"
                           z3="5.54787"
                           zFract="0.28831301"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.75998"
                           xFract="0.51915327"
                           y3="3.63644"
                           yFract="0.50209568"
                           z3="7.27399"
                           zFract="0.37801642"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.41387"
                           xFract="0.7475115"
                           y3="5.88405"
                           yFract="0.81243086"
                           z3="7.46723"
                           zFract="0.38805876"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;;;;s9;s2s3;s11;s11s12;s2s3s11s12s13;s3s6s13s14;s8s13s15;;s10s15s16;s7;s18;s2s4;s21;s2s4s14s21s22;s5s21s22s23;s23s24;s5s7s25;s6s25s26;s7s25s27;s10s28;s7s19s28s29;s2s12s14s22s23;s31;s12s14s31s32;s22s23s26s31s32s33;s6s14s16s23s26s27s33s34;s17s33s34s35;s8s16s18s36;s17s19s26s36s37;s10s18s20s30s37s38;s17s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.261">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.06552"
                           xFract="0.97556045"
                           y3="0.00294"
                           yFract="0.00040594"
                           z3="3.55573"
                           zFract="0.18478501"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.54674"
                           xFract="0.21356367"
                           y3="1.76622"
                           yFract="0.24386802"
                           z3="3.80521"
                           zFract="0.19775005"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.16199"
                           xFract="0.9888804"
                           y3="1.73034"
                           yFract="0.23891395"
                           z3="5.64124"
                           zFract="0.29316528"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.62519"
                           xFract="0.22439553"
                           y3="7.17821"
                           yFract="0.99111995"
                           z3="5.52441"
                           zFract="0.28709383"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.05677"
                           xFract="0.00783843"
                           y3="0.06088"
                           yFract="0.00840591"
                           z3="7.55266"
                           zFract="0.39249841"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.70702"
                           xFract="0.23569408"
                           y3="2.08681"
                           yFract="0.28813298"
                           z3="7.35604"
                           zFract="0.38228041"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.06851"
                           xFract="0.00945941"
                           y3="3.7785"
                           yFract="0.52171039"
                           z3="3.63134"
                           zFract="0.18871433"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.73505"
                           xFract="0.23956427"
                           y3="5.51143"
                           yFract="0.76098194"
                           z3="3.77401"
                           zFract="0.19612864"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.09986"
                           xFract="0.98030189"
                           y3="5.68901"
                           yFract="0.78550102"
                           z3="5.69293"
                           zFract="0.29585152"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.79851"
                           xFract="0.24832641"
                           y3="4.02097"
                           yFract="0.55518905"
                           z3="5.69002"
                           zFract="0.29570029"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.11419"
                           xFract="0.98228049"
                           y3="3.62212"
                           yFract="0.50011847"
                           z3="7.50506"
                           zFract="0.39002472"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.8138"
                           xFract="0.25043755"
                           y3="5.21595"
                           yFract="0.72018401"
                           z3="7.71446"
                           zFract="0.40090687"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.72764"
                           xFract="0.51468797"
                           y3="0.17653"
                           yFract="0.0243741"
                           z3="3.67911"
                           zFract="0.19119685"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.57602"
                           xFract="0.76990011"
                           y3="2.04327"
                           yFract="0.28212126"
                           z3="3.78544"
                           zFract="0.19672263"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.61097"
                           xFract="0.49857895"
                           y3="1.81648"
                           yFract="0.25080759"
                           z3="5.25998"
                           zFract="0.27335187"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.34159"
                           xFract="0.73753156"
                           y3="0.07945"
                           yFract="0.01096993"
                           z3="5.64053"
                           zFract="0.29312839"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.35697"
                           xFract="0.4635083"
                           y3="0.19095"
                           yFract="0.02636512"
                           z3="7.42465"
                           zFract="0.38584595"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.40851"
                           xFract="0.74677143"
                           y3="1.72941"
                           yFract="0.23878554"
                           z3="7.41868"
                           zFract="0.3855357"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.5019"
                           xFract="0.48351928"
                           y3="3.57572"
                           yFract="0.49371186"
                           z3="3.64114"
                           zFract="0.18922362"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.41577"
                           xFract="0.74777384"
                           y3="5.28292"
                           yFract="0.72943079"
                           z3="3.7632"
                           zFract="0.19556686"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.70609"
                           xFract="0.51171249"
                           y3="5.59925"
                           yFract="0.77310755"
                           z3="5.54103"
                           zFract="0.28795755"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.54617"
                           xFract="0.76577862"
                           y3="3.87991"
                           yFract="0.53571241"
                           z3="5.54823"
                           zFract="0.28833172"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.75874"
                           xFract="0.51898206"
                           y3="3.63629"
                           yFract="0.50207497"
                           z3="7.27288"
                           zFract="0.37795873"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.42728"
                           xFract="0.74936307"
                           y3="5.88754"
                           yFract="0.81291274"
                           z3="7.47013"
                           zFract="0.38820947"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;;;;s9;s2s3;s11;s11s12;s2s3s11s12s13;s3s6s13s14;s8s13s15;;s10s16;s7;s18;s2s4;s21;s2s4s14s21s22;s5s21s22s23;s4s23s24;s5s7s25;s6s25s26;s7s25s27;s10s28;s7s19s28s29;s2s12s14s22s23;s31;s12s14s31s32;s22s23s26s31s32s33;s6s14s16s23s26s27s33s34;s17s33s34s35;s8s16s18s36;s17s19s26s36s37;s10s18s20s30s37s38;s17s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.262">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.07525"
                           xFract="0.97690391"
                           y3="7.24166"
                           yFract="0.9998807"
                           z3="3.56058"
                           zFract="0.18503706"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.53084"
                           xFract="0.2113683"
                           y3="1.7656"
                           yFract="0.24378242"
                           z3="3.82048"
                           zFract="0.1985436"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.15751"
                           xFract="0.98826183"
                           y3="1.73451"
                           yFract="0.23948971"
                           z3="5.6492"
                           zFract="0.29357895"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.61895"
                           xFract="0.22353395"
                           y3="7.18797"
                           yFract="0.99246754"
                           z3="5.52677"
                           zFract="0.28721648"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.05742"
                           xFract="0.00792818"
                           y3="0.05875"
                           yFract="0.00811181"
                           z3="7.57734"
                           zFract="0.39378098"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.7030"
                           xFract="0.23513902"
                           y3="2.07926"
                           yFract="0.28709052"
                           z3="7.36187"
                           zFract="0.38258339"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.06003"
                           xFract="0.00828855"
                           y3="3.7747"
                           yFract="0.52118571"
                           z3="3.63986"
                           zFract="0.1891571"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.71412"
                           xFract="0.2366744"
                           y3="5.50968"
                           yFract="0.76074032"
                           z3="3.77592"
                           zFract="0.1962279"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.08875"
                           xFract="0.9787679"
                           y3="5.69414"
                           yFract="0.78620934"
                           z3="5.69218"
                           zFract="0.29581255"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.80851"
                           xFract="0.24970715"
                           y3="4.03156"
                           yFract="0.55665124"
                           z3="5.69659"
                           zFract="0.29604173"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.10764"
                           xFract="0.98137611"
                           y3="3.6300"
                           yFract="0.50120649"
                           z3="7.51651"
                           zFract="0.39061975"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.81736"
                           xFract="0.2509291"
                           y3="5.21856"
                           yFract="0.72054438"
                           z3="7.72058"
                           zFract="0.40122491"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.71675"
                           xFract="0.51318435"
                           y3="0.17582"
                           yFract="0.02427607"
                           z3="3.66379"
                           zFract="0.1904007"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.57506"
                           xFract="0.76976756"
                           y3="2.04412"
                           yFract="0.28223862"
                           z3="3.78161"
                           zFract="0.1965236"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.61314"
                           xFract="0.49887857"
                           y3="1.80667"
                           yFract="0.24945309"
                           z3="5.25671"
                           zFract="0.27318194"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.34281"
                           xFract="0.73770001"
                           y3="0.08157"
                           yFract="0.01126265"
                           z3="5.6543"
                           zFract="0.29384399"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.34247"
                           xFract="0.46150624"
                           y3="0.17635"
                           yFract="0.02434925"
                           z3="7.44478"
                           zFract="0.38689207"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.42624"
                           xFract="0.74921947"
                           y3="1.71089"
                           yFract="0.23622842"
                           z3="7.43821"
                           zFract="0.38655064"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.5041"
                           xFract="0.48382304"
                           y3="3.56402"
                           yFract="0.4920964"
                           z3="3.63493"
                           zFract="0.18890089"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.40139"
                           xFract="0.74578835"
                           y3="5.28915"
                           yFract="0.73029099"
                           z3="3.76895"
                           zFract="0.19586568"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.71898"
                           xFract="0.51349226"
                           y3="5.58082"
                           yFract="0.77056286"
                           z3="5.54315"
                           zFract="0.28806772"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.56038"
                           xFract="0.76774064"
                           y3="3.88545"
                           yFract="0.53647734"
                           z3="5.54994"
                           zFract="0.28842058"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.75752"
                           xFract="0.51881361"
                           y3="3.63615"
                           yFract="0.50205564"
                           z3="7.27151"
                           zFract="0.37788754"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.44019"
                           xFract="0.7511456"
                           y3="5.88966"
                           yFract="0.81320545"
                           z3="7.47373"
                           zFract="0.38839655"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a37" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a28 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" 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 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3s4;;;;s9;s2s3;s11;s11s12;s2s3s11s12s13;s3s6s13s14;s8s13s15;s5;s10s16;s7;s18;s2s4;s21;s2s4s14s21s22;s21s22s23;s4s23s24;s7s25;s6s25s26;s7s25s27;s10s28;s7s19s28s29;s2s12s14s22s23;s31;s12s14s31s32;s22s23s26s31s32s33;s6s14s16s23s26s27s33s34;s5s17s33s34s35;s8s16s18s36;s7s17s19s26s36s37;s10s18s20s30s37s38;s17s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.263">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.08556"
                           xFract="0.97832744"
                           y3="7.2375"
                           yFract="0.99930632"
                           z3="3.5666"
                           zFract="0.18534991"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.51542"
                           xFract="0.20923921"
                           y3="1.76541"
                           yFract="0.24375618"
                           z3="3.83564"
                           zFract="0.19933144"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.15302"
                           xFract="0.98764188"
                           y3="1.73975"
                           yFract="0.24021322"
                           z3="5.65766"
                           zFract="0.2940186"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.6140"
                           xFract="0.22285049"
                           y3="7.19885"
                           yFract="0.99396978"
                           z3="5.52987"
                           zFract="0.28737758"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.05933"
                           xFract="0.0081919"
                           y3="0.05708"
                           yFract="0.00788123"
                           z3="7.60268"
                           zFract="0.39509786"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.69944"
                           xFract="0.23464748"
                           y3="2.07123"
                           yFract="0.28598179"
                           z3="7.36747"
                           zFract="0.38287441"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.05141"
                           xFract="0.00709835"
                           y3="3.77019"
                           yFract="0.520563"
                           z3="3.64925"
                           zFract="0.18964508"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.69331"
                           xFract="0.23380109"
                           y3="5.50825"
                           yFract="0.76054287"
                           z3="3.77698"
                           zFract="0.19628298"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.07795"
                           xFract="0.97727671"
                           y3="5.69836"
                           yFract="0.78679201"
                           z3="5.69116"
                           zFract="0.29575954"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.81845"
                           xFract="0.2510796"
                           y3="4.0410"
                           yFract="0.55795466"
                           z3="5.70281"
                           zFract="0.29636497"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.10037"
                           xFract="0.98037231"
                           y3="3.63865"
                           yFract="0.50240082"
                           z3="7.5278"
                           zFract="0.39120648"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.82105"
                           xFract="0.25143859"
                           y3="5.22211"
                           yFract="0.72103455"
                           z3="7.7266"
                           zFract="0.40153776"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.70514"
                           xFract="0.51158132"
                           y3="0.17352"
                           yFract="0.0239585"
                           z3="3.6472"
                           zFract="0.18953854"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.57363"
                           xFract="0.76957011"
                           y3="2.04438"
                           yFract="0.28227452"
                           z3="3.77708"
                           zFract="0.19628818"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.61478"
                           xFract="0.49910501"
                           y3="1.79749"
                           yFract="0.24818558"
                           z3="5.25578"
                           zFract="0.27313361"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.3440"
                           xFract="0.73786431"
                           y3="0.08463"
                           yFract="0.01168515"
                           z3="5.66734"
                           zFract="0.29452165"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.32742"
                           xFract="0.45942823"
                           y3="0.16109"
                           yFract="0.02224225"
                           z3="7.46495"
                           zFract="0.38794027"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.44417"
                           xFract="0.75169513"
                           y3="1.69213"
                           yFract="0.23363816"
                           z3="7.45833"
                           zFract="0.38759624"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.50633"
                           xFract="0.48413095"
                           y3="3.55266"
                           yFract="0.49052789"
                           z3="3.62867"
                           zFract="0.18857557"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.38618"
                           xFract="0.74368825"
                           y3="5.29726"
                           yFract="0.73141076"
                           z3="3.77318"
                           zFract="0.1960855"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.73132"
                           xFract="0.51519608"
                           y3="5.56157"
                           yFract="0.76790495"
                           z3="5.54567"
                           zFract="0.28819868"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.57457"
                           xFract="0.7696999"
                           y3="3.88915"
                           yFract="0.53698821"
                           z3="5.55309"
                           zFract="0.28858428"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.75639"
                           xFract="0.51865758"
                           y3="3.63595"
                           yFract="0.50202802"
                           z3="7.26989"
                           zFract="0.37780335"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.45245"
                           xFract="0.75283838"
                           y3="5.8903"
                           yFract="0.81329382"
                           z3="7.47814"
                           zFract="0.38862573"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
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                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a15" order="S"/>
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                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
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                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" 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 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3;;;;s9;s2s3;s11;s11s12;s2s3s11s12s13;s3s6s13s14;s8s13s15;s5;s10s16;s7;s18;s2s4;s21;s2s4s14s21s22;s21s22s23;s4s23s24;s7s25;s6s25s26;s7s25s27;s10;s7s19s28s29;s2s12s14s22s23;s31;s12s14s31s32;s22s23s26s31s32s33;s6s14s16s23s26s27s33s34;s5s17s33s34s35;s8s18s36;s7s17s19s26s36s37;s10s18s20s30s37s38;s17s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.264">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.09628"
                           xFract="0.97980759"
                           y3="7.23299"
                           yFract="0.99868361"
                           z3="3.57373"
                           zFract="0.18572044"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.50066"
                           xFract="0.20720125"
                           y3="1.76572"
                           yFract="0.24379898"
                           z3="3.85057"
                           zFract="0.20010732"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.14846"
                           xFract="0.98701226"
                           y3="1.74608"
                           yFract="0.24108722"
                           z3="5.66666"
                           zFract="0.29448632"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.61041"
                           xFract="0.2223548"
                           y3="7.2107"
                           yFract="0.99560595"
                           z3="5.53379"
                           zFract="0.2875813"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.06264"
                           xFract="0.00864892"
                           y3="0.05587"
                           yFract="0.00771416"
                           z3="7.62858"
                           zFract="0.39644383"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.69633"
                           xFract="0.23421807"
                           y3="2.0628"
                           yFract="0.28481783"
                           z3="7.37281"
                           zFract="0.38315192"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.04267"
                           xFract="0.00589159"
                           y3="3.76503"
                           yFract="0.51985054"
                           z3="3.65943"
                           zFract="0.19017412"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.67281"
                           xFract="0.23097058"
                           y3="5.50715"
                           yFract="0.76039099"
                           z3="3.77721"
                           zFract="0.19629494"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.06771"
                           xFract="0.97586283"
                           y3="5.70173"
                           yFract="0.78725732"
                           z3="5.68987"
                           zFract="0.2956925"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.82818"
                           xFract="0.25242305"
                           y3="4.04917"
                           yFract="0.55908272"
                           z3="5.70868"
                           zFract="0.29667002"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.09246"
                           xFract="0.97928015"
                           y3="3.64802"
                           yFract="0.50369457"
                           z3="7.53889"
                           zFract="0.3917828"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.82485"
                           xFract="0.25196327"
                           y3="5.2266"
                           yFract="0.7216545"
                           z3="7.73253"
                           zFract="0.40184593"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.69284"
                           xFract="0.50988302"
                           y3="0.1696"
                           yFract="0.02341725"
                           z3="3.62955"
                           zFract="0.18862131"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.57172"
                           xFract="0.76930639"
                           y3="2.04396"
                           yFract="0.28221653"
                           z3="3.77188"
                           zFract="0.19601794"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.61586"
                           xFract="0.49925413"
                           y3="1.78896"
                           yFract="0.24700781"
                           z3="5.25725"
                           zFract="0.27321"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.34501"
                           xFract="0.73800377"
                           y3="0.08864"
                           yFract="0.01223883"
                           z3="5.67952"
                           zFract="0.29515463"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.31193"
                           xFract="0.45728948"
                           y3="0.14522"
                           yFract="0.02005102"
                           z3="7.48507"
                           zFract="0.38898587"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.46213"
                           xFract="0.75417493"
                           y3="1.67324"
                           yFract="0.23102996"
                           z3="7.47906"
                           zFract="0.38867354"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.50855"
                           xFract="0.48443747"
                           y3="3.54173"
                           yFract="0.48901875"
                           z3="3.62242"
                           zFract="0.18825077"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.37025"
                           xFract="0.74148874"
                           y3="5.30725"
                           yFract="0.73279012"
                           z3="3.77577"
                           zFract="0.1962201"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.74301"
                           xFract="0.51681016"
                           y3="5.54172"
                           yFract="0.76516419"
                           z3="5.54861"
                           zFract="0.28835147"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.58861"
                           xFract="0.77163845"
                           y3="3.89084"
                           yFract="0.53722155"
                           z3="5.55769"
                           zFract="0.28882334"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.75543"
                           xFract="0.51852503"
                           y3="3.63559"
                           yFract="0.50197832"
                           z3="7.26803"
                           zFract="0.37770669"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.46393"
                           xFract="0.75442346"
                           y3="5.88939"
                           yFract="0.81316817"
                           z3="7.48344"
                           zFract="0.38890116"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" 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 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3;;;;s9;s2s3;s11;s11s12;s2s3s11s12s13;s6s13s14;s8s13s15;s5;s10s16;s7;s18;s2s4;s21;s2s4s14s21s22;s21s22s23;s4s23s24;s7s25;s6s25s26;s7s25s27;s10;s7s19s28s29;s2s12s14s22s23;s31;s12s14s31s32;s22s23s26s31s32s33;s14s23s26s27s33s34;s5s17s33s34s35;s18s36;s7s17s19s26s36s37;s10s18s20s30s37s38;s17s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.265">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.10724"
                           xFract="0.98132088"
                           y3="7.22821"
                           yFract="0.99802362"
                           z3="3.58191"
                           zFract="0.18614554"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.4867"
                           xFract="0.20527374"
                           y3="1.76663"
                           yFract="0.24392463"
                           z3="3.86514"
                           zFract="0.2008645"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.14381"
                           xFract="0.98637022"
                           y3="1.7535"
                           yFract="0.24211173"
                           z3="5.6762"
                           zFract="0.29498209"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.60821"
                           xFract="0.22205104"
                           y3="7.22336"
                           yFract="0.99735396"
                           z3="5.53857"
                           zFract="0.2878297"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.06747"
                           xFract="0.00931581"
                           y3="0.05507"
                           yFract="0.0076037"
                           z3="7.65489"
                           zFract="0.39781112"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.69367"
                           xFract="0.2338508"
                           y3="2.05406"
                           yFract="0.28361107"
                           z3="7.37787"
                           zFract="0.38341488"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.03383"
                           xFract="0.00467102"
                           y3="3.7593"
                           yFract="0.51905938"
                           z3="3.67032"
                           zFract="0.19074005"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.65282"
                           xFract="0.2282105"
                           y3="5.50638"
                           yFract="0.76028467"
                           z3="3.77666"
                           zFract="0.19626635"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.05825"
                           xFract="0.97455666"
                           y3="5.70429"
                           yFract="0.78761078"
                           z3="5.68831"
                           zFract="0.29561143"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.83756"
                           xFract="0.25371818"
                           y3="4.05595"
                           yFract="0.56001886"
                           z3="5.71413"
                           zFract="0.29695325"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.08398"
                           xFract="0.97810929"
                           y3="3.65806"
                           yFract="0.50508083"
                           z3="7.54975"
                           zFract="0.39234718"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.8287"
                           xFract="0.25249485"
                           y3="5.23201"
                           yFract="0.72240147"
                           z3="7.73836"
                           zFract="0.40214891"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.67992"
                           xFract="0.50809911"
                           y3="0.16409"
                           yFract="0.02265647"
                           z3="3.61105"
                           zFract="0.18765989"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.56933"
                           xFract="0.7689764"
                           y3="2.04276"
                           yFract="0.28205084"
                           z3="3.76609"
                           zFract="0.19571705"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.61635"
                           xFract="0.49932178"
                           y3="1.78109"
                           yFract="0.24592117"
                           z3="5.26111"
                           zFract="0.2734106"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.34573"
                           xFract="0.73810318"
                           y3="0.0936"
                           yFract="0.01292367"
                           z3="5.69067"
                           zFract="0.29573407"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.29607"
                           xFract="0.45509963"
                           y3="0.12878"
                           yFract="0.01778109"
                           z3="7.50505"
                           zFract="0.3900242"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.47996"
                           xFract="0.75663677"
                           y3="1.65436"
                           yFract="0.22842313"
                           z3="7.50039"
                           zFract="0.38978203"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.51072"
                           xFract="0.48473709"
                           y3="3.53131"
                           yFract="0.48758002"
                           z3="3.61625"
                           zFract="0.18793013"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.35374"
                           xFract="0.73920915"
                           y3="5.31904"
                           yFract="0.734418"
                           z3="3.77665"
                           zFract="0.19626583"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.75396"
                           xFract="0.51832207"
                           y3="5.52149"
                           yFract="0.76237096"
                           z3="5.55201"
                           zFract="0.28852816"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.60239"
                           xFract="0.7735411"
                           y3="3.89041"
                           yFract="0.53716218"
                           z3="5.56371"
                           zFract="0.28913619"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.75469"
                           xFract="0.51842286"
                           y3="3.63502"
                           yFract="0.50189961"
                           z3="7.26597"
                           zFract="0.37759963"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.47448"
                           xFract="0.75588013"
                           y3="5.88685"
                           yFract="0.81281747"
                           z3="7.48969"
                           zFract="0.38922597"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3;;;;s9;s2s3;s11;s11s12;s2s3s11s12s13;s6s13s14;s8s13s15;s5;s10s16;s7;s18;s2s4;s21;s2s4s14s21s22;s21s22s23;s4s23s24;s7s25;s6s25s26;s7s25s27;s10;s7s19s28s29;s2s12s14s22s23;s31;s12s14s31s32;s22s23s26s31s32s33;s14s23s26s27s33s34;s5s17s33s34s35;s18s36;s7s17s19s26s36s37;s10s18s20s30s37s38;s17s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.266">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.11825"
                           xFract="0.98284106"
                           y3="7.2232"
                           yFract="0.99733187"
                           z3="3.59103"
                           zFract="0.18661949"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.47372"
                           xFract="0.20348155"
                           y3="1.76819"
                           yFract="0.24414003"
                           z3="3.8792"
                           zFract="0.20159518"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.13904"
                           xFract="0.98571161"
                           y3="1.76198"
                           yFract="0.24328259"
                           z3="5.68628"
                           zFract="0.29550593"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.60743"
                           xFract="0.22194334"
                           y3="7.23665"
                           yFract="0.99918896"
                           z3="5.54425"
                           zFract="0.28812488"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.07395"
                           xFract="0.01021053"
                           y3="0.05462"
                           yFract="0.00754157"
                           z3="7.68149"
                           zFract="0.39919347"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.69145"
                           xFract="0.23354427"
                           y3="2.04512"
                           yFract="0.2823767"
                           z3="7.38261"
                           zFract="0.38366121"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.02492"
                           xFract="0.00344079"
                           y3="3.7531"
                           yFract="0.51820332"
                           z3="3.68181"
                           zFract="0.19133717"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.63352"
                           xFract="0.22554568"
                           y3="5.50592"
                           yFract="0.76022116"
                           z3="3.77537"
                           zFract="0.19619931"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.04979"
                           xFract="0.97338856"
                           y3="5.70611"
                           yFract="0.78786208"
                           z3="5.68649"
                           zFract="0.29551685"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.84647"
                           xFract="0.25494841"
                           y3="4.06126"
                           yFract="0.56075203"
                           z3="5.71913"
                           zFract="0.29721309"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.07505"
                           xFract="0.97687629"
                           y3="3.66873"
                           yFract="0.50655407"
                           z3="7.56035"
                           zFract="0.39289804"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.83257"
                           xFract="0.25302919"
                           y3="5.23833"
                           yFract="0.7232741"
                           z3="7.74409"
                           zFract="0.40244669"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6664"
                           xFract="0.50623236"
                           y3="0.15704"
                           yFract="0.02168305"
                           z3="3.59196"
                           zFract="0.18666782"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.56644"
                           xFract="0.76857736"
                           y3="2.04069"
                           yFract="0.28176503"
                           z3="3.75976"
                           zFract="0.19538809"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.61623"
                           xFract="0.49930521"
                           y3="1.77388"
                           yFract="0.24492566"
                           z3="5.26732"
                           zFract="0.27373332"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.34603"
                           xFract="0.7381446"
                           y3="0.09943"
                           yFract="0.01372864"
                           z3="5.70068"
                           zFract="0.29625428"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.27995"
                           xFract="0.45287389"
                           y3="0.11184"
                           yFract="0.01544213"
                           z3="7.52478"
                           zFract="0.39104953"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.4975"
                           xFract="0.75905858"
                           y3="1.63562"
                           yFract="0.22583563"
                           z3="7.52231"
                           zFract="0.39092117"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.5128"
                           xFract="0.48502428"
                           y3="3.52148"
                           yFract="0.48622276"
                           z3="3.61024"
                           zFract="0.1876178"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.33684"
                           xFract="0.73687571"
                           y3="5.33251"
                           yFract="0.73627785"
                           z3="3.77576"
                           zFract="0.19621958"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.76408"
                           xFract="0.51971937"
                           y3="5.50112"
                           yFract="0.75955841"
                           z3="5.55591"
                           zFract="0.28873083"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.61576"
                           xFract="0.77538714"
                           y3="3.88776"
                           yFract="0.53679629"
                           z3="5.57107"
                           zFract="0.28951867"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.75423"
                           xFract="0.51835935"
                           y3="3.63417"
                           yFract="0.50178225"
                           z3="7.26374"
                           zFract="0.37748374"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.4840"
                           xFract="0.75719459"
                           y3="5.88268"
                           yFract="0.8122417"
                           z3="7.4969"
                           zFract="0.38960066"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a8 a16" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a30 a39" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3;;;;s9;s2s3;s11;s11s12;s2s3s11s12s13;s6s13s14;s8s13s15;s5;s10s16;s7;s18;s2s4;s21;s2s4s14s21s22;s21s22s23;s4s23s24;s7s25;s6s25s26;s7s27;s10;s7s19s28;s2s12s14s22s23;s31;s12s14s31s32;s22s23s26s31s32s33;s14s23s26s27s33s34;s5s17s33s34s35;s18s36;s7s17s19s26s36s37;s10s18s20s30s37s38;s17s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.267">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.12911"
                           xFract="0.98434054"
                           y3="7.21804"
                           yFract="0.99661941"
                           z3="3.60101"
                           zFract="0.18713813"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.46186"
                           xFract="0.201844"
                           y3="1.77047"
                           yFract="0.24445483"
                           z3="3.89261"
                           zFract="0.20229207"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.13413"
                           xFract="0.98503367"
                           y3="1.77152"
                           yFract="0.24459981"
                           z3="5.69688"
                           zFract="0.2960568"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.60805"
                           xFract="0.22202895"
                           y3="0.00787"
                           yFract="0.00108664"
                           z3="5.55086"
                           zFract="0.28846839"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.08213"
                           xFract="0.01133997"
                           y3="0.05442"
                           yFract="0.00751396"
                           z3="7.70821"
                           zFract="0.40058207"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.68966"
                           xFract="0.23329712"
                           y3="2.03606"
                           yFract="0.28112575"
                           z3="7.38703"
                           zFract="0.38389091"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.01596"
                           xFract="0.00220365"
                           y3="3.74652"
                           yFract="0.5172948"
                           z3="3.69379"
                           zFract="0.19195974"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.61513"
                           xFract="0.22300651"
                           y3="5.50575"
                           yFract="0.76019769"
                           z3="3.77341"
                           zFract="0.19609746"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.04254"
                           xFract="0.97238753"
                           y3="5.70729"
                           yFract="0.788025"
                           z3="5.68443"
                           zFract="0.29540979"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.85474"
                           xFract="0.25609028"
                           y3="4.06501"
                           yFract="0.5612698"
                           z3="5.72365"
                           zFract="0.29744799"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.06575"
                           xFract="0.97559221"
                           y3="3.67993"
                           yFract="0.50810049"
                           z3="7.57067"
                           zFract="0.39343435"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.8364"
                           xFract="0.25355801"
                           y3="5.24548"
                           yFract="0.72426132"
                           z3="7.7497"
                           zFract="0.40273823"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.65238"
                           xFract="0.50429657"
                           y3="0.14853"
                           yFract="0.02050804"
                           z3="3.57255"
                           zFract="0.18565912"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.56304"
                           xFract="0.76810791"
                           y3="2.03769"
                           yFract="0.28135081"
                           z3="3.75298"
                           zFract="0.19503574"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.6155"
                           xFract="0.49920442"
                           y3="1.76734"
                           yFract="0.24402266"
                           z3="5.27577"
                           zFract="0.27417245"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.34583"
                           xFract="0.73811699"
                           y3="0.10608"
                           yFract="0.01464683"
                           z3="5.70949"
                           zFract="0.29671212"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.2637"
                           xFract="0.45063019"
                           y3="0.09448"
                           yFract="0.01304518"
                           z3="7.54414"
                           zFract="0.39205564"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.5146"
                           xFract="0.76141964"
                           y3="1.61716"
                           yFract="0.2232868"
                           z3="7.54477"
                           zFract="0.39208838"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.51476"
                           xFract="0.48529491"
                           y3="3.51232"
                           yFract="0.48495801"
                           z3="3.60447"
                           zFract="0.18731794"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.31974"
                           xFract="0.73451465"
                           y3="5.34751"
                           yFract="0.73834895"
                           z3="3.77315"
                           zFract="0.19608394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.77333"
                           xFract="0.52099655"
                           y3="5.48086"
                           yFract="0.75676104"
                           z3="5.56033"
                           zFract="0.28896053"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.62855"
                           xFract="0.7771531"
                           y3="3.88288"
                           yFract="0.53612249"
                           z3="5.57962"
                           zFract="0.289963"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.7541"
                           xFract="0.5183414"
                           y3="3.63297"
                           yFract="0.50161656"
                           z3="7.26139"
                           zFract="0.37736162"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.4924"
                           xFract="0.75835441"
                           y3="5.8769"
                           yFract="0.81144363"
                           z3="7.50507"
                           zFract="0.39002524"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3;;s6;s8;s9;s2s3;s11;s11s12;s2s3s11s12s13;s6s13s14;s13s15;s5;s10s16;s7;s18;s2s4;s21;s2s4s14s21s22;s21s22s23;s4s23s24;s7;s6s8s25s26;s7s27;s8s10;s7s19s28;s2s12s14s22s23;s31;s12s14s31s32;s22s23s26s31s32s33;s14s23s26s27s33s34;s5s17s33s34s35;s18s36;s7s17s19s26s36s37;s10s18s20s37s38;s17s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.268">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.13962"
                           xFract="0.98579169"
                           y3="7.21281"
                           yFract="0.99589729"
                           z3="3.61173"
                           zFract="0.18769523"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.45128"
                           xFract="0.20038318"
                           y3="1.77353"
                           yFract="0.24487734"
                           z3="3.90524"
                           zFract="0.20294843"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.12906"
                           xFract="0.98433364"
                           y3="1.78204"
                           yFract="0.24605234"
                           z3="5.70798"
                           zFract="0.29663364"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.61004"
                           xFract="0.22230372"
                           y3="0.02185"
                           yFract="0.0030169"
                           z3="5.55841"
                           zFract="0.28886075"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.09205"
                           xFract="0.01270966"
                           y3="0.05437"
                           yFract="0.00750705"
                           z3="7.73489"
                           zFract="0.40196858"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.68829"
                           xFract="0.23310796"
                           y3="2.02701"
                           yFract="0.27987619"
                           z3="7.3911"
                           zFract="0.38410242"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="0.00701"
                           xFract="0.00096789"
                           y3="3.73968"
                           yFract="0.51635038"
                           z3="3.70613"
                           zFract="0.19260103"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.59786"
                           xFract="0.22062198"
                           y3="5.50582"
                           yFract="0.76020735"
                           z3="3.77087"
                           zFract="0.19596546"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.03664"
                           xFract="0.97157289"
                           y3="5.70791"
                           yFract="0.78811061"
                           z3="5.68215"
                           zFract="0.2952913"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.86223"
                           xFract="0.25712445"
                           y3="4.06715"
                           yFract="0.56156528"
                           z3="5.72764"
                           zFract="0.29765534"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.05621"
                           xFract="0.97427499"
                           y3="3.6916"
                           yFract="0.50971181"
                           z3="7.58069"
                           zFract="0.39395508"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.84014"
                           xFract="0.25407441"
                           y3="5.2534"
                           yFract="0.72535486"
                           z3="7.75517"
                           zFract="0.40302249"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63789"
                           xFract="0.50229588"
                           y3="0.1387"
                           yFract="0.01915078"
                           z3="3.55312"
                           zFract="0.18464937"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.55913"
                           xFract="0.76756805"
                           y3="2.03366"
                           yFract="0.28079437"
                           z3="3.74585"
                           zFract="0.19466521"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.61413"
                           xFract="0.49901526"
                           y3="1.76145"
                           yFract="0.24320941"
                           z3="5.28633"
                           zFract="0.27472124"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.34507"
                           xFract="0.73801205"
                           y3="0.11341"
                           yFract="0.01565891"
                           z3="5.71704"
                           zFract="0.29710448"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.24745"
                           xFract="0.4483865"
                           y3="0.0768"
                           yFract="0.01060404"
                           z3="7.56305"
                           zFract="0.39303836"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.5311"
                           xFract="0.76369785"
                           y3="1.59913"
                           yFract="0.22079734"
                           z3="7.56772"
                           zFract="0.39328105"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.51657"
                           xFract="0.48554482"
                           y3="3.5039"
                           yFract="0.48379543"
                           z3="3.59903"
                           zFract="0.18703524"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.30266"
                           xFract="0.73215636"
                           y3="5.36381"
                           yFract="0.74059955"
                           z3="3.76885"
                           zFract="0.19586048"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.78167"
                           xFract="0.52214808"
                           y3="5.46094"
                           yFract="0.75401062"
                           z3="5.5653"
                           zFract="0.28921882"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.64059"
                           xFract="0.77881551"
                           y3="3.8758"
                           yFract="0.53514493"
                           z3="5.5892"
                           zFract="0.29046086"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.75432"
                           xFract="0.51837177"
                           y3="3.63138"
                           yFract="0.50139703"
                           z3="7.25899"
                           zFract="0.37723689"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.49963"
                           xFract="0.75935268"
                           y3="5.86959"
                           yFract="0.81043432"
                           z3="7.51413"
                           zFract="0.39049607"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
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                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3;;s6;s8;s9;s2s3;s11;s11s12;s2s3s11s12s13;s6s13s14;s13s15;s5;s10s16;s7;s18;s2s4;s21;s2s4s14s21s22;s21s22s23;s4s23s24;s7;s6s8s25s26;s7s27;s8s10;s7s19s28;s2s12s14s22s23;s31;s12s14s31s32;s22s23s26s31s32s33;s14s23s26s27s33s34;s5s17s33s34s35;s18s36;s7s17s19s26s36s37;s10s18s20s37s38;s17s19s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.269">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.14957"
                           xFract="0.98716552"
                           y3="7.20762"
                           yFract="0.99518069"
                           z3="3.62306"
                           zFract="0.18828403"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.44211"
                           xFract="0.19911705"
                           y3="1.7774"
                           yFract="0.24541168"
                           z3="3.91698"
                           zFract="0.20355854"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.12384"
                           xFract="0.9836129"
                           y3="1.79349"
                           yFract="0.24763328"
                           z3="5.71953"
                           zFract="0.29723388"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.61334"
                           xFract="0.22275936"
                           y3="0.03589"
                           yFract="0.00495545"
                           z3="5.5669"
                           zFract="0.28930196"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.10371"
                           xFract="0.01431959"
                           y3="0.05436"
                           yFract="0.00750567"
                           z3="7.76137"
                           zFract="0.4033447"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.68735"
                           xFract="0.23297817"
                           y3="2.01806"
                           yFract="0.27864043"
                           z3="7.3948"
                           zFract="0.3842947"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.24062"
                           xFract="0.99973711"
                           y3="3.73272"
                           yFract="0.51538939"
                           z3="3.71871"
                           zFract="0.19325479"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.58192"
                           xFract="0.21842109"
                           y3="5.50607"
                           yFract="0.76024187"
                           z3="3.76784"
                           zFract="0.19580799"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.0322"
                           xFract="0.97095985"
                           y3="5.70804"
                           yFract="0.78812856"
                           z3="5.67971"
                           zFract="0.2951645"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.86881"
                           xFract="0.25803297"
                           y3="4.06761"
                           yFract="0.56162879"
                           z3="5.73107"
                           zFract="0.29783359"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.04656"
                           xFract="0.97294258"
                           y3="3.70363"
                           yFract="0.51137283"
                           z3="7.5904"
                           zFract="0.39445969"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.84373"
                           xFract="0.25457009"
                           y3="5.26195"
                           yFract="0.72653539"
                           z3="7.76046"
                           zFract="0.40329741"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62302"
                           xFract="0.50024273"
                           y3="0.12771"
                           yFract="0.01763336"
                           z3="3.53401"
                           zFract="0.18365626"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.55469"
                           xFract="0.766955"
                           y3="2.02855"
                           yFract="0.28008882"
                           z3="3.73846"
                           zFract="0.19428117"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.61214"
                           xFract="0.49874049"
                           y3="1.75621"
                           yFract="0.24248591"
                           z3="5.29881"
                           zFract="0.2753698"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.34371"
                           xFract="0.73782427"
                           y3="0.12129"
                           yFract="0.01674692"
                           z3="5.72331"
                           zFract="0.29743032"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.23134"
                           xFract="0.44616214"
                           y3="0.05895"
                           yFract="0.00813943"
                           z3="7.58139"
                           zFract="0.39399145"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.54685"
                           xFract="0.76587251"
                           y3="1.58166"
                           yFract="0.21838519"
                           z3="7.59109"
                           zFract="0.39449555"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.51821"
                           xFract="0.48577126"
                           y3="3.49628"
                           yFract="0.48274331"
                           z3="3.59402"
                           zFract="0.18677487"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.2858"
                           xFract="0.72982844"
                           y3="5.3812"
                           yFract="0.74300064"
                           z3="3.7630"
                           zFract="0.19555647"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.78907"
                           xFract="0.52316982"
                           y3="5.4416"
                           yFract="0.75134028"
                           z3="5.57083"
                           zFract="0.2895062"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.65172"
                           xFract="0.78035226"
                           y3="3.8666"
                           yFract="0.53387465"
                           z3="5.59962"
                           zFract="0.29100237"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.75492"
                           xFract="0.51845462"
                           y3="3.62934"
                           yFract="0.50111536"
                           z3="7.25661"
                           zFract="0.37711321"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.50566"
                           xFract="0.76018526"
                           y3="5.86087"
                           yFract="0.80923032"
                           z3="7.52402"
                           zFract="0.39101004"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3;;s6;s8;s9;s2s3;s11;s11s12;s2s3s11s12s13;;s13;s5;s10s16;s7;s18;s2s4;s21;s2s4s14s21s22;s21s22s23;s4s23s24;s7s15;s6s8s25s26;s7s27;s8s10;s7s19s28;s2s12s14s22s23;s31;s12s14s31s32;s15s22s23s26s31s32s33;s14s23s26s27s33s34;s5s15s17s33s34s35;s18s36;s7s15s17s19s26s36s37;s10s18s20s37s38;s17s19s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.270">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.15878"
                           xFract="0.98843718"
                           y3="7.20259"
                           yFract="0.99448618"
                           z3="3.63487"
                           zFract="0.18889778"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.43446"
                           xFract="0.19806079"
                           y3="1.78211"
                           yFract="0.24606201"
                           z3="3.92774"
                           zFract="0.20411771"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.11849"
                           xFract="0.9828742"
                           y3="1.80575"
                           yFract="0.24932606"
                           z3="5.73148"
                           zFract="0.2978549"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.6179"
                           xFract="0.22338897"
                           y3="0.04977"
                           yFract="0.00687191"
                           z3="5.57629"
                           zFract="0.28978995"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.11706"
                           xFract="0.01616287"
                           y3="0.05426"
                           yFract="0.00749186"
                           z3="7.7875"
                           zFract="0.40470263"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.68682"
                           xFract="0.23290499"
                           y3="2.00931"
                           yFract="0.27743229"
                           z3="7.39815"
                           zFract="0.38446879"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.2318"
                           xFract="0.9985193"
                           y3="3.72575"
                           yFract="0.51442701"
                           z3="3.7314"
                           zFract="0.19391427"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.5675"
                           xFract="0.21643007"
                           y3="5.50641"
                           yFract="0.76028882"
                           z3="3.76441"
                           zFract="0.19562974"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.02929"
                           xFract="0.97055805"
                           y3="5.70776"
                           yFract="0.7880899"
                           z3="5.67713"
                           zFract="0.29503042"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.87434"
                           xFract="0.25879652"
                           y3="4.0664"
                           yFract="0.56146172"
                           z3="5.73392"
                           zFract="0.2979817"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.03692"
                           xFract="0.97161155"
                           y3="3.71592"
                           yFract="0.51306975"
                           z3="7.59981"
                           zFract="0.39494871"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.8471"
                           xFract="0.2550354"
                           y3="5.27099"
                           yFract="0.72778357"
                           z3="7.76554"
                           zFract="0.4035614"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.60786"
                           xFract="0.49814954"
                           y3="0.11573"
                           yFract="0.01597924"
                           z3="3.51554"
                           zFract="0.18269641"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.54974"
                           xFract="0.76627154"
                           y3="2.02233"
                           yFract="0.27923"
                           z3="3.73091"
                           zFract="0.19388881"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.60953"
                           xFract="0.49838012"
                           y3="1.75163"
                           yFract="0.24185353"
                           z3="5.31299"
                           zFract="0.27610671"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.34175"
                           xFract="0.73755365"
                           y3="0.12957"
                           yFract="0.01789017"
                           z3="5.72832"
                           zFract="0.29769068"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.21554"
                           xFract="0.44398058"
                           y3="0.04105"
                           yFract="0.00566791"
                           z3="7.59909"
                           zFract="0.39491129"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.56172"
                           xFract="0.76792566"
                           y3="1.56486"
                           yFract="0.21606556"
                           z3="7.61478"
                           zFract="0.39572667"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.51967"
                           xFract="0.48597285"
                           y3="3.48952"
                           yFract="0.48180993"
                           z3="3.58953"
                           zFract="0.18654154"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.26937"
                           xFract="0.72755989"
                           y3="5.39945"
                           yFract="0.74552048"
                           z3="3.75572"
                           zFract="0.19517814"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.79557"
                           xFract="0.5240673"
                           y3="5.42306"
                           yFract="0.7487804"
                           z3="5.5769"
                           zFract="0.28982165"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.66176"
                           xFract="0.78173852"
                           y3="3.85542"
                           yFract="0.53233099"
                           z3="5.61067"
                           zFract="0.29157661"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.75592"
                           xFract="0.51859269"
                           y3="3.62682"
                           yFract="0.50076741"
                           z3="7.25433"
                           zFract="0.37699472"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.51051"
                           xFract="0.76085492"
                           y3="5.85087"
                           yFract="0.80784958"
                           z3="7.5346"
                           zFract="0.39155986"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3;;s6;s8;s8s9;s2s3;s11;s11s12;s2s3s11s12s13;;s13;s5;s10s16;s7;s18;s2s4;s21;s2s4s14s21s22;s21s22s23;s4s23s24;s7s15;s6s8s25s26;s7s27;s8s10;s7s19s28;s2s12s14s22s23;s31;s12s14s31s32;s15s22s23s26s31s32s33;s14s23s26s27s33s34;s5s15s17s33s34s35;s18s36;s7s15s17s19s26s36s37;s10s18s20s37s38;s17s19s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.271">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.16706"
                           xFract="0.98958043"
                           y3="7.19787"
                           yFract="0.99383447"
                           z3="3.64703"
                           zFract="0.18952971"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.42841"
                           xFract="0.19722544"
                           y3="1.78764"
                           yFract="0.24682555"
                           z3="3.93742"
                           zFract="0.20462077"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.11303"
                           xFract="0.98212032"
                           y3="1.81868"
                           yFract="0.25111135"
                           z3="5.74376"
                           zFract="0.29849307"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.62362"
                           xFract="0.22417875"
                           y3="0.06333"
                           yFract="0.00874419"
                           z3="5.58655"
                           zFract="0.29032314"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.13202"
                           xFract="0.01822845"
                           y3="0.05396"
                           yFract="0.00745044"
                           z3="7.8131"
                           zFract="0.40603301"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.6867"
                           xFract="0.23288842"
                           y3="2.00088"
                           yFract="0.27626833"
                           z3="7.40113"
                           zFract="0.38462366"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.22311"
                           xFract="0.99731944"
                           y3="3.7189"
                           yFract="0.51348121"
                           z3="3.74405"
                           zFract="0.19457167"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.55478"
                           xFract="0.21467378"
                           y3="5.50677"
                           yFract="0.76033852"
                           z3="3.76069"
                           zFract="0.19543642"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.0279"
                           xFract="0.97036613"
                           y3="5.70714"
                           yFract="0.78800429"
                           z3="5.67447"
                           zFract="0.29489219"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.8787"
                           xFract="0.25939852"
                           y3="4.06349"
                           yFract="0.56105993"
                           z3="5.73618"
                           zFract="0.29809915"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.02743"
                           xFract="0.97030124"
                           y3="3.72837"
                           yFract="0.51478877"
                           z3="7.60893"
                           zFract="0.39542266"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.85017"
                           xFract="0.25545928"
                           y3="5.28036"
                           yFract="0.72907732"
                           z3="7.77036"
                           zFract="0.40381189"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.5925"
                           xFract="0.49602873"
                           y3="0.10297"
                           yFract="0.01421742"
                           z3="3.4980"
                           zFract="0.18178488"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.54427"
                           xFract="0.76551628"
                           y3="2.01496"
                           yFract="0.2782124"
                           z3="3.72333"
                           zFract="0.19349489"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.60629"
                           xFract="0.49793276"
                           y3="1.74772"
                           yFract="0.24131366"
                           z3="5.32866"
                           zFract="0.27692105"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.33921"
                           xFract="0.73720294"
                           y3="0.13806"
                           yFract="0.01906242"
                           z3="5.73212"
                           zFract="0.29788816"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.2002"
                           xFract="0.44186253"
                           y3="0.02329"
                           yFract="0.00321573"
                           z3="7.61606"
                           zFract="0.39579319"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.57558"
                           xFract="0.76983935"
                           y3="1.54885"
                           yFract="0.213855"
                           z3="7.63871"
                           zFract="0.39697027"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.52092"
                           xFract="0.48614544"
                           y3="3.48365"
                           yFract="0.48099944"
                           z3="3.58567"
                           zFract="0.18634094"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.25356"
                           xFract="0.72537695"
                           y3="5.4183"
                           yFract="0.74812317"
                           z3="3.74718"
                           zFract="0.19473433"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.80118"
                           xFract="0.52484189"
                           y3="5.40553"
                           yFract="0.74635997"
                           z3="5.58349"
                           zFract="0.29016412"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.67056"
                           xFract="0.78295357"
                           y3="3.84244"
                           yFract="0.5305388"
                           z3="5.62216"
                           zFract="0.29217373"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.7573"
                           xFract="0.51878323"
                           y3="3.62378"
                           yFract="0.50034767"
                           z3="7.25223"
                           zFract="0.37688559"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.5142"
                           xFract="0.76136441"
                           y3="5.8398"
                           yFract="0.80632111"
                           z3="7.54576"
                           zFract="0.39213983"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3;;s6;s8;s8s9;s2s3;s11;s11s12;s2s3s11s12s13;;s13;s5;s10s16;s7;s18;s2s4;s21;s2s4s14s21s22;s21s22s23;s4s23s24;s7s15;s6s8s25s26;s7s27;s8s10;s7s19s28;s2s12s14s22s23;s31;s12s14s31s32;s15s22s23s26s31s32s33;s14s23s26s27s33s34;s5s15s17s33s34s35;s18s36;s7s15s17s19s26s36s37;s10s18s20s37s38;s17s19s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.272">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.17426"
                           xFract="0.99057456"
                           y3="7.19357"
                           yFract="0.99324075"
                           z3="3.65941"
                           zFract="0.19017308"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.42402"
                           xFract="0.1966193"
                           y3="1.79397"
                           yFract="0.24769956"
                           z3="3.94598"
                           zFract="0.20506561"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.10752"
                           xFract="0.98135954"
                           y3="1.83215"
                           yFract="0.2529712"
                           z3="5.75629"
                           zFract="0.29914423"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.63037"
                           xFract="0.22511075"
                           y3="0.0764"
                           yFract="0.01054881"
                           z3="5.59759"
                           zFract="0.29089687"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.14849"
                           xFract="0.02050252"
                           y3="0.05332"
                           yFract="0.00736207"
                           z3="7.83804"
                           zFract="0.4073291"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.6870"
                           xFract="0.23292985"
                           y3="1.99286"
                           yFract="0.27516098"
                           z3="7.40377"
                           zFract="0.38476086"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.21458"
                           xFract="0.99614168"
                           y3="3.71229"
                           yFract="0.51256855"
                           z3="3.75654"
                           zFract="0.19522075"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.54392"
                           xFract="0.2131743"
                           y3="5.50704"
                           yFract="0.7603758"
                           z3="3.75676"
                           zFract="0.19523218"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.02801"
                           xFract="0.97038132"
                           y3="5.70622"
                           yFract="0.78787726"
                           z3="5.67179"
                           zFract="0.29475291"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.8818"
                           xFract="0.25982655"
                           y3="4.05892"
                           yFract="0.56042893"
                           z3="5.73783"
                           zFract="0.2981849"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.01821"
                           xFract="0.9690282"
                           y3="3.74085"
                           yFract="0.51651192"
                           z3="7.61776"
                           zFract="0.39588154"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.85286"
                           xFract="0.2558307"
                           y3="5.28984"
                           yFract="0.73038626"
                           z3="7.77488"
                           zFract="0.40404679"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.57703"
                           xFract="0.49389274"
                           y3="0.08963"
                           yFract="0.01237552"
                           z3="3.48168"
                           zFract="0.18093676"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.5383"
                           xFract="0.76469198"
                           y3="2.00645"
                           yFract="0.2770374"
                           z3="3.7158"
                           zFract="0.19310357"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.60246"
                           xFract="0.49740394"
                           y3="1.74451"
                           yFract="0.24087045"
                           z3="5.34561"
                           zFract="0.27780191"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.33614"
                           xFract="0.73677906"
                           y3="0.1466"
                           yFract="0.02024156"
                           z3="5.73477"
                           zFract="0.29802587"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.18549"
                           xFract="0.43983147"
                           y3="0.00583"
                           yFract="0.00080497"
                           z3="7.63223"
                           zFract="0.39663352"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.58838"
                           xFract="0.77160669"
                           y3="1.53369"
                           yFract="0.21176181"
                           z3="7.66273"
                           zFract="0.39821855"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.52196"
                           xFract="0.48628903"
                           y3="3.47872"
                           yFract="0.48031874"
                           z3="3.58249"
                           zFract="0.18617568"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.23857"
                           xFract="0.72330723"
                           y3="5.4375"
                           yFract="0.75077418"
                           z3="3.73758"
                           zFract="0.19423543"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.80597"
                           xFract="0.52550326"
                           y3="5.38917"
                           yFract="0.74410109"
                           z3="5.59055"
                           zFract="0.29053101"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.67797"
                           xFract="0.78397669"
                           y3="3.82787"
                           yFract="0.52852707"
                           z3="5.63389"
                           zFract="0.29278332"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.75907"
                           xFract="0.51902762"
                           y3="3.6202"
                           yFract="0.49985337"
                           z3="7.25039"
                           zFract="0.37678997"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.5168"
                           xFract="0.7617234"
                           y3="5.82787"
                           yFract="0.8046739"
                           z3="7.55733"
                           zFract="0.3927411"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3;;s6;s8;s8s9;s2s3;s11;s11s12;s2s3s11s12s13;;s13;s5;s10s16;s7;s18;s2s4;s21;s2s4s14s21s22;s21s22s23;s4s23s24;s7s15;s6s8s25s26;s7s27;s8s10;s7s19s28;s2s12s14s22s23;s31;s12s14s31s32;s15s22s23s26s31s32s33;s14s23s26s27s33s34;s5s15s17s33s34s35;s18s36;s7s15s17s19s26s36s37;s10s18s20s27s37s38;s17s19s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.273">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.18027"
                           xFract="0.99140438"
                           y3="7.18984"
                           yFract="0.99272574"
                           z3="3.67187"
                           zFract="0.1908206"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.42131"
                           xFract="0.19624512"
                           y3="1.80105"
                           yFract="0.24867712"
                           z3="3.95337"
                           zFract="0.20544966"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.10203"
                           xFract="0.98060151"
                           y3="1.84597"
                           yFract="0.25487938"
                           z3="5.7690"
                           zFract="0.29980474"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.63803"
                           xFract="0.22616839"
                           y3="0.08884"
                           yFract="0.01226644"
                           z3="5.60934"
                           zFract="0.2915075"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.16633"
                           xFract="0.02296575"
                           y3="0.05224"
                           yFract="0.00721296"
                           z3="7.86221"
                           zFract="0.40858517"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.68771"
                           xFract="0.23302788"
                           y3="1.98535"
                           yFract="0.27412405"
                           z3="7.40606"
                           zFract="0.38487986"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.20624"
                           xFract="0.99499014"
                           y3="3.70603"
                           yFract="0.51170421"
                           z3="3.76874"
                           zFract="0.19585476"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.53505"
                           xFract="0.21194959"
                           y3="5.50712"
                           yFract="0.76038685"
                           z3="3.75273"
                           zFract="0.19502275"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.02952"
                           xFract="0.97058981"
                           y3="5.70503"
                           yFract="0.78771296"
                           z3="5.66916"
                           zFract="0.29461624"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.88358"
                           xFract="0.26007232"
                           y3="4.05273"
                           yFract="0.55957426"
                           z3="5.7389"
                           zFract="0.2982405"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.00938"
                           xFract="0.96780901"
                           y3="3.75327"
                           yFract="0.51822679"
                           z3="7.62633"
                           zFract="0.39632691"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.85507"
                           xFract="0.25613584"
                           y3="5.29922"
                           yFract="0.73168139"
                           z3="7.77903"
                           zFract="0.40426246"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.56154"
                           xFract="0.49175398"
                           y3="0.07592"
                           yFract="0.01048253"
                           z3="3.46684"
                           zFract="0.18016555"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.53187"
                           xFract="0.76380417"
                           y3="1.99681"
                           yFract="0.27570637"
                           z3="3.70844"
                           zFract="0.19272108"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.59805"
                           xFract="0.49679504"
                           y3="1.74202"
                           yFract="0.24052665"
                           z3="5.36361"
                           zFract="0.27873734"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.33262"
                           xFract="0.73629304"
                           y3="0.15501"
                           yFract="0.02140276"
                           z3="5.73636"
                           zFract="0.2981085"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.17155"
                           xFract="0.43790673"
                           y3="7.23139"
                           yFract="0.99846269"
                           z3="7.64755"
                           zFract="0.39742967"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.60004"
                           xFract="0.77321663"
                           y3="1.51944"
                           yFract="0.20979427"
                           z3="7.68676"
                           zFract="0.39946735"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.52279"
                           xFract="0.48640363"
                           y3="3.47473"
                           yFract="0.47976783"
                           z3="3.58009"
                           zFract="0.18605096"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.22456"
                           xFract="0.72137283"
                           y3="5.45685"
                           yFract="0.7534459"
                           z3="3.72711"
                           zFract="0.19369133"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.8100"
                           xFract="0.5260597"
                           y3="5.37415"
                           yFract="0.74202723"
                           z3="5.59801"
                           zFract="0.2909187"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.68386"
                           xFract="0.78478994"
                           y3="3.81197"
                           yFract="0.5263317"
                           z3="5.64569"
                           zFract="0.29339654"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.7612"
                           xFract="0.51932172"
                           y3="3.61606"
                           yFract="0.49928174"
                           z3="7.24891"
                           zFract="0.37671305"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.51835"
                           xFract="0.76193741"
                           y3="5.81529"
                           yFract="0.80293693"
                           z3="7.56917"
                           zFract="0.3933564"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
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                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a12 a31" order="S"/>
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                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
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                     <bond atomRefs2="a14 a23" order="S"/>
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                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
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                     <bond atomRefs2="a18 a20" order="S"/>
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                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3;;s6;;s8s9;s2s3;s11;s11s12;s2s3s11s12s13;;s13;s5;s10s16;s7;s18;s2s4;s21;s2s4s14s21s22;s21s22s23;s4s23s24;s7s15;s6s8s25s26;s7s27;s20;s7s19s28;s2s12s14s22s23;s31;s12s14s31s32;s15s22s23s26s31s32s33;s14s23s26s27s33s34;s5s15s17s33s34s35;s18s36;s7s15s17s19s26s36s37;s10s18s20s27s37s38;s17s19s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.274">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.18501"
                           xFract="0.99205885"
                           y3="7.18681"
                           yFract="0.99230738"
                           z3="3.68431"
                           zFract="0.19146709"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.42026"
                           xFract="0.19610014"
                           y3="1.8088"
                           yFract="0.24974719"
                           z3="3.95958"
                           zFract="0.20577238"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.09665"
                           xFract="0.97985868"
                           y3="1.85994"
                           yFract="0.25680826"
                           z3="5.78179"
                           zFract="0.30046942"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.64646"
                           xFract="0.22733235"
                           y3="0.10051"
                           yFract="0.01387776"
                           z3="5.62168"
                           zFract="0.29214878"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.18541"
                           xFract="0.02560019"
                           y3="0.05063"
                           yFract="0.00699066"
                           z3="7.88549"
                           zFract="0.40979499"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.68883"
                           xFract="0.23318252"
                           y3="1.97842"
                           yFract="0.2731672"
                           z3="7.40804"
                           zFract="0.38498276"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.19812"
                           xFract="0.99386899"
                           y3="3.70023"
                           yFract="0.51090338"
                           z3="3.78053"
                           zFract="0.19646747"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.52828"
                           xFract="0.21101483"
                           y3="5.50691"
                           yFract="0.76035785"
                           z3="3.74867"
                           zFract="0.19481176"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.03233"
                           xFract="0.9709778"
                           y3="5.70359"
                           yFract="0.78751413"
                           z3="5.66664"
                           zFract="0.29448528"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.8840"
                           xFract="0.26013031"
                           y3="4.04497"
                           yFract="0.55850281"
                           z3="5.73939"
                           zFract="0.29826597"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.00106"
                           xFract="0.96666024"
                           y3="3.76552"
                           yFract="0.51991819"
                           z3="7.63468"
                           zFract="0.39676084"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.8567"
                           xFract="0.2563609"
                           y3="5.30826"
                           yFract="0.73292957"
                           z3="7.78278"
                           zFract="0.40445734"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.54613"
                           xFract="0.48962627"
                           y3="0.06207"
                           yFract="0.00857022"
                           z3="3.45371"
                           zFract="0.17948321"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.52498"
                           xFract="0.76285284"
                           y3="1.98608"
                           yFract="0.27422484"
                           z3="3.70133"
                           zFract="0.19235159"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.59308"
                           xFract="0.49610882"
                           y3="1.74028"
                           yFract="0.2402864"
                           z3="5.38245"
                           zFract="0.27971642"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.32872"
                           xFract="0.73575455"
                           y3="0.16314"
                           yFract="0.0225253"
                           z3="5.7370"
                           zFract="0.29814176"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.15858"
                           xFract="0.43611592"
                           y3="7.21516"
                           yFract="0.99622176"
                           z3="7.66198"
                           zFract="0.39817957"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.61055"
                           xFract="0.77466778"
                           y3="1.50613"
                           yFract="0.20795651"
                           z3="7.71065"
                           zFract="0.40070887"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.52342"
                           xFract="0.48649062"
                           y3="3.47171"
                           yFract="0.47935085"
                           z3="3.57852"
                           zFract="0.18596937"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.21165"
                           xFract="0.7195903"
                           y3="5.47611"
                           yFract="0.75610519"
                           z3="3.7160"
                           zFract="0.19311396"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.81335"
                           xFract="0.52652225"
                           y3="5.36059"
                           yFract="0.74015495"
                           z3="5.60579"
                           zFract="0.29132301"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.68813"
                           xFract="0.78537952"
                           y3="3.79503"
                           yFract="0.52399274"
                           z3="5.6574"
                           zFract="0.29400509"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.76365"
                           xFract="0.51966"
                           y3="3.61135"
                           yFract="0.49863142"
                           z3="7.24785"
                           zFract="0.37665797"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.51893"
                           xFract="0.7620175"
                           y3="5.80228"
                           yFract="0.8011406"
                           z3="7.58113"
                           zFract="0.39397794"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3;;s6;;s8s9;s2s3;s11;s11s12;s2s3s11s12s13;;s13;s5;s10s16;s7;s18;s2s4;s21;s2s4s14s21s22;s21s22s23;s4s23s24;s7s15s23;s6s8s25s26;s7s27;s20;s7s19s28;s2s12s14s22s23;s31;s12s14s31s32;s15s22s23s26s31s32s33;s14s23s26s27s33s34;s5s15s17s33s34s35;s18s36;s7s15s17s19s26s36s37;s10s18s20s27s37s38;s17s19s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.275">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.18842"
                           xFract="0.99252968"
                           y3="7.18458"
                           yFract="0.99199947"
                           z3="3.69663"
                           zFract="0.19210733"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.42086"
                           xFract="0.19618299"
                           y3="1.81715"
                           yFract="0.2509001"
                           z3="3.96463"
                           zFract="0.20603482"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.09149"
                           xFract="0.97914622"
                           y3="1.87386"
                           yFract="0.25873024"
                           z3="5.79458"
                           zFract="0.30113409"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.65551"
                           xFract="0.22858191"
                           y3="0.11132"
                           yFract="0.01537033"
                           z3="5.63452"
                           zFract="0.29281606"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.20555"
                           xFract="0.02838099"
                           y3="0.04843"
                           yFract="0.0066869"
                           z3="7.90781"
                           zFract="0.41095492"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.69037"
                           xFract="0.23339515"
                           y3="1.97218"
                           yFract="0.27230562"
                           z3="7.40973"
                           zFract="0.38507059"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.19022"
                           xFract="0.99277821"
                           y3="3.69497"
                           yFract="0.51017712"
                           z3="3.79182"
                           zFract="0.19705419"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.52366"
                           xFract="0.21037693"
                           y3="5.50634"
                           yFract="0.76027915"
                           z3="3.74468"
                           zFract="0.19460441"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.03629"
                           xFract="0.97152457"
                           y3="5.7019"
                           yFract="0.78728079"
                           z3="5.66431"
                           zFract="0.29436419"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.88305"
                           xFract="0.25999914"
                           y3="4.03571"
                           yFract="0.55722425"
                           z3="5.73935"
                           zFract="0.29826389"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.99334"
                           xFract="0.96559431"
                           y3="3.77752"
                           yFract="0.52157508"
                           z3="7.64284"
                           zFract="0.3971849"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.85767"
                           xFract="0.25649484"
                           y3="5.31671"
                           yFract="0.73409629"
                           z3="7.78608"
                           zFract="0.40462883"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.53086"
                           xFract="0.48751789"
                           y3="0.04826"
                           yFract="0.00666342"
                           z3="3.44249"
                           zFract="0.17890013"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.51769"
                           xFract="0.76184628"
                           y3="1.97433"
                           yFract="0.27260248"
                           z3="3.69453"
                           zFract="0.1919982"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.5876"
                           xFract="0.49535217"
                           y3="1.73932"
                           yFract="0.24015385"
                           z3="5.40195"
                           zFract="0.2807298"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.32454"
                           xFract="0.73517741"
                           y3="0.17084"
                           yFract="0.02358846"
                           z3="5.73678"
                           zFract="0.29813033"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.14672"
                           xFract="0.43447837"
                           y3="7.19984"
                           yFract="0.99410647"
                           z3="7.67551"
                           zFract="0.3988827"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.61988"
                           xFract="0.77595601"
                           y3="1.49376"
                           yFract="0.20624854"
                           z3="7.73427"
                           zFract="0.40193636"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.52386"
                           xFract="0.48655137"
                           y3="3.46963"
                           yFract="0.47906365"
                           z3="3.57781"
                           zFract="0.18593247"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.19998"
                           xFract="0.71797898"
                           y3="5.49508"
                           yFract="0.75872444"
                           z3="3.70446"
                           zFract="0.19251425"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.81609"
                           xFract="0.52690057"
                           y3="5.34857"
                           yFract="0.73849531"
                           z3="5.61379"
                           zFract="0.29173876"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.69065"
                           xFract="0.78572746"
                           y3="3.77732"
                           yFract="0.52154746"
                           z3="5.66887"
                           zFract="0.29460117"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.7664"
                           xFract="0.5200397"
                           y3="3.60608"
                           yFract="0.49790377"
                           z3="7.24729"
                           zFract="0.37662887"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.51861"
                           xFract="0.76197331"
                           y3="5.78907"
                           yFract="0.79931665"
                           z3="7.59304"
                           zFract="0.39459688"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3;;s6;;s8s9;s2s3;s11;s11s12;s2s3s11s12s13;;s13;s5;s10s16;s7;s18;s2s4;s21;s2s4s14s21s22;s21s22s23;s4s23s24;s7s15s23;s6s8s25s26;s7s27;s20;s7s19s28;s2s12s14s22s23;s31;s12s14s31s32;s15s22s23s26s31s32s33;s14s23s26s27s33s34;s5s15s33s34s35;s18s36;s7s15s17s19s26s36s37;s10s18s20s27s37s38;s17s19s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.276">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.19051"
                           xFract="0.99281825"
                           y3="7.18324"
                           yFract="0.99181446"
                           z3="3.70875"
                           zFract="0.19273719"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.42305"
                           xFract="0.19648537"
                           y3="1.82598"
                           yFract="0.25211929"
                           z3="3.96855"
                           zFract="0.20623854"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.08665"
                           xFract="0.97847794"
                           y3="1.88751"
                           yFract="0.26061495"
                           z3="5.8073"
                           zFract="0.30179513"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.66505"
                           xFract="0.22989913"
                           y3="0.12118"
                           yFract="0.01673174"
                           z3="5.64773"
                           zFract="0.29350256"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.22659"
                           xFract="0.03128605"
                           y3="0.04557"
                           yFract="0.00629201"
                           z3="7.92909"
                           zFract="0.41206081"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.69233"
                           xFract="0.23366578"
                           y3="1.96666"
                           yFract="0.27154346"
                           z3="7.41117"
                           zFract="0.38514542"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.18254"
                           xFract="0.9917178"
                           y3="3.6903"
                           yFract="0.50953231"
                           z3="3.80251"
                           zFract="0.19760973"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.52122"
                           xFract="0.21004004"
                           y3="5.50533"
                           yFract="0.7601397"
                           z3="3.74081"
                           zFract="0.19440329"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.04126"
                           xFract="0.97221079"
                           y3="5.69995"
                           yFract="0.78701154"
                           z3="5.66224"
                           zFract="0.29425662"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.88074"
                           xFract="0.25968019"
                           y3="4.02504"
                           yFract="0.55575101"
                           z3="5.73879"
                           zFract="0.29823478"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.98633"
                           xFract="0.96462642"
                           y3="3.78918"
                           yFract="0.52318501"
                           z3="7.65083"
                           zFract="0.39760013"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.85787"
                           xFract="0.25652245"
                           y3="5.32431"
                           yFract="0.73514565"
                           z3="7.78889"
                           zFract="0.40477486"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.51581"
                           xFract="0.48543988"
                           y3="0.0347"
                           yFract="0.00479115"
                           z3="3.43335"
                           zFract="0.17842514"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.51002"
                           xFract="0.76078726"
                           y3="1.9616"
                           yFract="0.2708448"
                           z3="3.68812"
                           zFract="0.19166509"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.58165"
                           xFract="0.49453064"
                           y3="1.73916"
                           yFract="0.24013176"
                           z3="5.42191"
                           zFract="0.28176709"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.32017"
                           xFract="0.73457402"
                           y3="0.17798"
                           yFract="0.02457431"
                           z3="5.7358"
                           zFract="0.2980794"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.13614"
                           xFract="0.43301755"
                           y3="7.18566"
                           yFract="0.99214859"
                           z3="7.68813"
                           zFract="0.39953854"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.62808"
                           xFract="0.77708821"
                           y3="1.48229"
                           yFract="0.20466484"
                           z3="7.75752"
                           zFract="0.40314462"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.52414"
                           xFract="0.48659003"
                           y3="3.46851"
                           yFract="0.47890901"
                           z3="3.57802"
                           zFract="0.18594338"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.18964"
                           xFract="0.7165513"
                           y3="5.51359"
                           yFract="0.76128018"
                           z3="3.6927"
                           zFract="0.1919031"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.81829"
                           xFract="0.52720433"
                           y3="5.33815"
                           yFract="0.73705658"
                           z3="5.62195"
                           zFract="0.29216282"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.69136"
                           xFract="0.78582549"
                           y3="3.75914"
                           yFract="0.51903729"
                           z3="5.67999"
                           zFract="0.29517905"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.7694"
                           xFract="0.52045392"
                           y3="3.60024"
                           yFract="0.49709742"
                           z3="7.24731"
                           zFract="0.37662991"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.51745"
                           xFract="0.76181315"
                           y3="5.77585"
                           yFract="0.79749132"
                           z3="7.60479"
                           zFract="0.39520751"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a19 a30" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a38" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3;;s6;;s8s9;s2s3;s11;s11s12;s2s3s11s12s13;;s13;s5;s10s16;s7;s18;s2s4;s21;s2s4s14s21s22;s21s22s23;s4s23s24;s7s15s23;s6s8s25s26;s7s27;s20;s7s19s28;s2s12s14s22s23;s31;s12s14s31s32;s15s22s23s26s31s32s33;s14s23s26s27s33s34;s5s33s34s35;s18s36;s7s15s17s19s26s37;s10s18s20s27s37s38;s17s19s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.277">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.1913"
                           xFract="0.99292733"
                           y3="7.18286"
                           yFract="0.99176199"
                           z3="3.72061"
                           zFract="0.19335353"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.42677"
                           xFract="0.196999"
                           y3="1.83519"
                           yFract="0.25339094"
                           z3="3.97141"
                           zFract="0.20638717"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.08226"
                           xFract="0.9778718"
                           y3="1.90068"
                           yFract="0.26243337"
                           z3="5.81989"
                           zFract="0.30244941"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.67492"
                           xFract="0.23126192"
                           y3="0.13004"
                           yFract="0.01795507"
                           z3="5.66119"
                           zFract="0.29420205"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.24835"
                           xFract="0.03429053"
                           y3="0.04205"
                           yFract="0.00580599"
                           z3="7.9493"
                           zFract="0.41311109"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.6947"
                           xFract="0.23399301"
                           y3="1.96193"
                           yFract="0.27089037"
                           z3="7.41239"
                           zFract="0.38520882"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.17506"
                           xFract="0.99068502"
                           y3="3.68629"
                           yFract="0.50897864"
                           z3="3.81254"
                           zFract="0.19813097"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.52094"
                           xFract="0.21000138"
                           y3="5.50384"
                           yFract="0.75993397"
                           z3="3.73712"
                           zFract="0.19421153"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.04708"
                           xFract="0.97301438"
                           y3="5.6977"
                           yFract="0.78670088"
                           z3="5.6605"
                           zFract="0.29416619"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.87712"
                           xFract="0.25918036"
                           y3="4.01304"
                           yFract="0.55409413"
                           z3="5.73777"
                           zFract="0.29818178"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.98011"
                           xFract="0.9637676"
                           y3="3.80043"
                           yFract="0.52473834"
                           z3="7.65871"
                           zFract="0.39800964"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.85722"
                           xFract="0.2564327"
                           y3="5.3308"
                           yFract="0.73604174"
                           z3="7.79118"
                           zFract="0.40489387"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.50104"
                           xFract="0.48340054"
                           y3="0.02156"
                           yFract="0.00297686"
                           z3="3.42641"
                           zFract="0.17806448"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.50201"
                           xFract="0.75968129"
                           y3="1.94799"
                           yFract="0.26896563"
                           z3="3.68214"
                           zFract="0.19135432"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.57526"
                           xFract="0.49364835"
                           y3="1.73985"
                           yFract="0.24022703"
                           z3="5.44218"
                           zFract="0.28282049"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.31569"
                           xFract="0.73395546"
                           y3="0.18448"
                           yFract="0.02547178"
                           z3="5.73419"
                           zFract="0.29799573"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.12697"
                           xFract="0.43175142"
                           y3="7.17279"
                           yFract="0.99037159"
                           z3="7.69987"
                           zFract="0.40014865"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.63518"
                           xFract="0.77806853"
                           y3="1.47167"
                           yFract="0.2031985"
                           z3="7.7803"
                           zFract="0.40432846"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.52425"
                           xFract="0.48660522"
                           y3="3.46831"
                           yFract="0.4788814"
                           z3="3.57915"
                           zFract="0.18600211"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.18069"
                           xFract="0.71531554"
                           y3="5.53149"
                           yFract="0.7637517"
                           z3="3.68093"
                           zFract="0.19129143"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.82002"
                           xFract="0.5274432"
                           y3="5.32938"
                           yFract="0.73584568"
                           z3="5.63015"
                           zFract="0.29258896"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.69018"
                           xFract="0.78566257"
                           y3="3.74079"
                           yFract="0.51650364"
                           z3="5.69065"
                           zFract="0.29573303"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.77261"
                           xFract="0.52089713"
                           y3="3.59386"
                           yFract="0.49621651"
                           z3="7.24797"
                           zFract="0.3766642"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.51552"
                           xFract="0.76154667"
                           y3="5.76283"
                           yFract="0.7956936"
                           z3="7.61625"
                           zFract="0.39580307"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3;;s6;;s8s9;s2s3;s11;s11s12;s2s3s11s12s13;s7;s13;s5;s10s16;s7;s18;s2s4;s21;s2s4s14s21s22;s21s22s23;s4s23s24;s7s15s23;s6s8s25s26;s7s27;s20;s7s28;s2s12s14s22s23;s31;s12s14s31s32;s15s22s23s26s31s32s33;s6s14s23s26s27s33s34;s5s33s34s35;s18s36;s7s15s17s19s37;s10s18s20s27s37s38;s17s19s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.278">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.19084"
                           xFract="0.99286381"
                           y3="7.18349"
                           yFract="0.99184897"
                           z3="3.73217"
                           zFract="0.19395429"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.43196"
                           xFract="0.1977156"
                           y3="1.8447"
                           yFract="0.25470402"
                           z3="3.97325"
                           zFract="0.20648279"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.07845"
                           xFract="0.97734574"
                           y3="1.91314"
                           yFract="0.26415377"
                           z3="5.8323"
                           zFract="0.30309433"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.6850"
                           xFract="0.2326537"
                           y3="0.13783"
                           yFract="0.01903066"
                           z3="5.67478"
                           zFract="0.2949083"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.27066"
                           xFract="0.03737095"
                           y3="0.03786"
                           yFract="0.00522746"
                           z3="7.96843"
                           zFract="0.41410524"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.69748"
                           xFract="0.23437686"
                           y3="1.95803"
                           yFract="0.27035188"
                           z3="7.41345"
                           zFract="0.38526391"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.16777"
                           xFract="0.98967846"
                           y3="3.68295"
                           yFract="0.50851747"
                           z3="3.82187"
                           zFract="0.19861584"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.52279"
                           xFract="0.21025681"
                           y3="5.50182"
                           yFract="0.75965506"
                           z3="3.73365"
                           zFract="0.1940312"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.0536"
                           xFract="0.97391462"
                           y3="5.69514"
                           yFract="0.78634741"
                           z3="5.65916"
                           zFract="0.29409655"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.87226"
                           xFract="0.25850933"
                           y3="3.99981"
                           yFract="0.55226741"
                           z3="5.73633"
                           zFract="0.29810694"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.97474"
                           xFract="0.96302615"
                           y3="3.8112"
                           yFract="0.52622539"
                           z3="7.66648"
                           zFract="0.39841343"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.85564"
                           xFract="0.25621455"
                           y3="5.33595"
                           yFract="0.73675282"
                           z3="7.79291"
                           zFract="0.40498377"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.4866"
                           xFract="0.48140676"
                           y3="0.00901"
                           yFract="0.00124404"
                           z3="3.42176"
                           zFract="0.17782283"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.49369"
                           xFract="0.75853252"
                           y3="1.93357"
                           yFract="0.26697461"
                           z3="3.67664"
                           zFract="0.19106849"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.56847"
                           xFract="0.49271083"
                           y3="1.7414"
                           yFract="0.24044104"
                           z3="5.46265"
                           zFract="0.28388428"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.31121"
                           xFract="0.73333689"
                           y3="0.19024"
                           yFract="0.02626709"
                           z3="5.73203"
                           zFract="0.29788348"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.11935"
                           xFract="0.4306993"
                           y3="7.16139"
                           yFract="0.98879755"
                           z3="7.71074"
                           zFract="0.40071354"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.64125"
                           xFract="0.77890664"
                           y3="1.46183"
                           yFract="0.20183986"
                           z3="7.80251"
                           zFract="0.40548267"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.52424"
                           xFract="0.48660384"
                           y3="3.46901"
                           yFract="0.47897805"
                           z3="3.58121"
                           zFract="0.18610916"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.17319"
                           xFract="0.71427999"
                           y3="5.54864"
                           yFract="0.76611966"
                           z3="3.66934"
                           zFract="0.19068912"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.82132"
                           xFract="0.52762269"
                           y3="5.32225"
                           yFract="0.73486122"
                           z3="5.63835"
                           zFract="0.2930151"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.68704"
                           xFract="0.78522902"
                           y3="3.72252"
                           yFract="0.51398104"
                           z3="5.70077"
                           zFract="0.29625895"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.77596"
                           xFract="0.52135968"
                           y3="3.58695"
                           yFract="0.49526243"
                           z3="7.24931"
                           zFract="0.37673384"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.51286"
                           xFract="0.76117939"
                           y3="5.75017"
                           yFract="0.79394559"
                           z3="7.62732"
                           zFract="0.39637835"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a26" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a25" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a24 a25" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3;;s6;;s8s9;s2s3;s11;s11s12;s2s3s11s12s13;s7;s13;s5;s10s16;s7;s18;s2s4;s21;s2s4s14s21s22;s21s22s23;s4s23s24;s7s15s23s24;s6s8s25s26;s7s27;s20;s7s28;s2s12s14s22s23;s31;s12s14s31s32;s15s22s23s26s31s32s33;s6s14s23s26s27s33s34;s5s33s35;s18s36;s7s15s17s19s37;s10s18s20s27s37s38;s17s19s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.279">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.18922"
                           xFract="0.99264013"
                           y3="7.18515"
                           yFract="0.99207818"
                           z3="3.7434"
                           zFract="0.19453789"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.43853"
                           xFract="0.19862275"
                           y3="1.85441"
                           yFract="0.25604472"
                           z3="3.97416"
                           zFract="0.20653008"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.07536"
                           xFract="0.9769191"
                           y3="1.92468"
                           yFract="0.26574713"
                           z3="5.84449"
                           zFract="0.30372783"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.69515"
                           xFract="0.23405514"
                           y3="0.14453"
                           yFract="0.01995575"
                           z3="5.68837"
                           zFract="0.29561455"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.29337"
                           xFract="0.0405066"
                           y3="0.03303"
                           yFract="0.00456056"
                           z3="7.98647"
                           zFract="0.41504275"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.70067"
                           xFract="0.23481731"
                           y3="1.95499"
                           yFract="0.26993214"
                           z3="7.4144"
                           zFract="0.38531328"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.16064"
                           xFract="0.988694"
                           y3="3.68031"
                           yFract="0.50815296"
                           z3="3.83045"
                           zFract="0.19906172"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.52666"
                           xFract="0.21079116"
                           y3="5.49928"
                           yFract="0.75930435"
                           z3="3.73044"
                           zFract="0.19386438"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.06071"
                           xFract="0.97489632"
                           y3="5.69222"
                           yFract="0.78594424"
                           z3="5.65826"
                           zFract="0.29404978"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.86622"
                           xFract="0.25767536"
                           y3="3.98544"
                           yFract="0.5502833"
                           z3="5.7345"
                           zFract="0.29801184"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.97028"
                           xFract="0.96241034"
                           y3="3.82141"
                           yFract="0.52763512"
                           z3="7.67418"
                           zFract="0.39881359"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.85305"
                           xFract="0.25585694"
                           y3="5.33954"
                           yFract="0.73724851"
                           z3="7.79405"
                           zFract="0.40504302"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.47253"
                           xFract="0.47946407"
                           y3="7.23972"
                           yFract="0.99961284"
                           z3="3.41948"
                           zFract="0.17770434"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.48509"
                           xFract="0.75734509"
                           y3="1.91841"
                           yFract="0.26488141"
                           z3="3.67165"
                           zFract="0.19080917"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.56135"
                           xFract="0.49172775"
                           y3="1.74383"
                           yFract="0.24077656"
                           z3="5.48321"
                           zFract="0.28495274"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.30678"
                           xFract="0.73272522"
                           y3="0.19523"
                           yFract="0.02695607"
                           z3="5.72941"
                           zFract="0.29774732"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.1134"
                           xFract="0.42987776"
                           y3="7.15161"
                           yFract="0.98744719"
                           z3="7.72077"
                           zFract="0.40123479"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.64636"
                           xFract="0.77961219"
                           y3="1.4527"
                           yFract="0.20057925"
                           z3="7.82408"
                           zFract="0.40660362"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.52414"
                           xFract="0.48659003"
                           y3="3.47061"
                           yFract="0.47919896"
                           z3="3.58421"
                           zFract="0.18626507"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.1672"
                           xFract="0.71345293"
                           y3="5.56493"
                           yFract="0.76836887"
                           z3="3.65811"
                           zFract="0.19010552"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.82224"
                           xFract="0.52774972"
                           y3="5.31675"
                           yFract="0.73410181"
                           z3="5.64646"
                           zFract="0.29343656"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.68188"
                           xFract="0.78451656"
                           y3="3.70459"
                           yFract="0.51150538"
                           z3="5.7103"
                           zFract="0.29675421"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.77942"
                           xFract="0.52183741"
                           y3="3.57954"
                           yFract="0.4942393"
                           z3="7.25139"
                           zFract="0.37684194"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.50952"
                           xFract="0.76071822"
                           y3="5.73801"
                           yFract="0.79226662"
                           z3="7.63793"
                           zFract="0.39692974"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3;;s6;;s8s9;s2s3;s11;s11s12;s2s3s11s12s13;s7;s13;s5;s10s16;s7;s18;s2s4;s21;s2s4s14s21s22;s21s22s23;s16;s15s23s24;s6s8s26;s7s26s27;s20;s7s28;s2s12s14s22s23;s31;s12s14s25s31s32;s15s22s23s26s31s32s33;s6s14s23s26s27s33s34;s5s25s33s35;s18s36;s7s15s17s19s37;s10s18s20s27s37s38;s17s19s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.280">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.18655"
                           xFract="0.99227148"
                           y3="7.18783"
                           yFract="0.99244821"
                           z3="3.75426"
                           zFract="0.19510226"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.4464"
                           xFract="0.19970938"
                           y3="1.86422"
                           yFract="0.25739922"
                           z3="3.97419"
                           zFract="0.20653164"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.0731"
                           xFract="0.97660705"
                           y3="1.93511"
                           yFract="0.26718724"
                           z3="5.85643"
                           zFract="0.30434833"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.70526"
                           xFract="0.23545107"
                           y3="0.15011"
                           yFract="0.0207262"
                           z3="5.70184"
                           zFract="0.29631456"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.31632"
                           xFract="0.04367538"
                           y3="0.02759"
                           yFract="0.00380945"
                           z3="8.00344"
                           zFract="0.41592465"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.70426"
                           xFract="0.23531299"
                           y3="1.95284"
                           yFract="0.26963528"
                           z3="7.41529"
                           zFract="0.38535953"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.15363"
                           xFract="0.9877261"
                           y3="3.67835"
                           yFract="0.50788233"
                           z3="3.83829"
                           zFract="0.19946915"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.53248"
                           xFract="0.21159474"
                           y3="5.49621"
                           yFract="0.75888047"
                           z3="3.72751"
                           zFract="0.19371211"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.06826"
                           xFract="0.97593877"
                           y3="5.68891"
                           yFract="0.78548721"
                           z3="5.65787"
                           zFract="0.29402952"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.85909"
                           xFract="0.2566909"
                           y3="3.97001"
                           yFract="0.54815283"
                           z3="5.73235"
                           zFract="0.29790011"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.96677"
                           xFract="0.9619257"
                           y3="3.83102"
                           yFract="0.528962"
                           z3="7.68182"
                           zFract="0.39921062"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.84942"
                           xFract="0.25535573"
                           y3="5.34138"
                           yFract="0.73750256"
                           z3="7.79456"
                           zFract="0.40506952"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.45885"
                           xFract="0.47757522"
                           y3="7.22879"
                           yFract="0.9981037"
                           z3="3.4196"
                           zFract="0.17771057"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.47623"
                           xFract="0.75612176"
                           y3="1.90261"
                           yFract="0.26269985"
                           z3="3.6672"
                           zFract="0.19057791"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.55395"
                           xFract="0.490706"
                           y3="1.74716"
                           yFract="0.24123634"
                           z3="5.50376"
                           zFract="0.28602069"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.30249"
                           xFract="0.73213289"
                           y3="0.19939"
                           yFract="0.02753046"
                           z3="5.72642"
                           zFract="0.29759194"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.10921"
                           xFract="0.42929923"
                           y3="7.14356"
                           yFract="0.9863357"
                           z3="7.73001"
                           zFract="0.40171497"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.6506"
                           xFract="0.78019762"
                           y3="1.44419"
                           yFract="0.19940424"
                           z3="7.84494"
                           zFract="0.40768768"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.52395"
                           xFract="0.4865638"
                           y3="3.47305"
                           yFract="0.47953586"
                           z3="3.58813"
                           zFract="0.18646878"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.16274"
                           xFract="0.71283713"
                           y3="5.58026"
                           yFract="0.77048554"
                           z3="3.64739"
                           zFract="0.18954842"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.82277"
                           xFract="0.5278229"
                           y3="5.31285"
                           yFract="0.73356333"
                           z3="5.65443"
                           zFract="0.29385074"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.67468"
                           xFract="0.78352243"
                           y3="3.68723"
                           yFract="0.50910843"
                           z3="5.71918"
                           zFract="0.29721569"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.78291"
                           xFract="0.52231929"
                           y3="3.57167"
                           yFract="0.49315266"
                           z3="7.25426"
                           zFract="0.37699108"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.50551"
                           xFract="0.76016455"
                           y3="5.72649"
                           yFract="0.79067601"
                           z3="7.6480"
                           zFract="0.39745306"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3;;s6;;s8s9;s2s3;s11;s11s12;s2s3s11s12s13;s7;s13;s5;s10s16;s7;s18;s2s4;s21;s2s4s14s21s22;s21s22s23;s16;s15s23s24;s6s8s10s26;s7s26s27;s20;s7s28;s2s12s14s22s23;s31;s12s14s25s31s32;s15s22s23s26s31s32s33;s6s14s23s26s27s33s34;s5s25s33s35;s18s36;s7s15s17s19s37;s10s18s20s27s37s38;s17s19s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.281">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.18295"
                           xFract="0.99177441"
                           y3="7.1915"
                           yFract="0.99295494"
                           z3="3.76475"
                           zFract="0.19564741"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.4555"
                           xFract="0.20096585"
                           y3="1.87405"
                           yFract="0.25875648"
                           z3="3.97341"
                           zFract="0.2064911"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.0718"
                           xFract="0.97642755"
                           y3="1.94426"
                           yFract="0.26845061"
                           z3="5.8681"
                           zFract="0.3049548"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.71523"
                           xFract="0.23682766"
                           y3="0.15454"
                           yFract="0.02133787"
                           z3="5.7151"
                           zFract="0.29700366"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.33937"
                           xFract="0.04685797"
                           y3="0.02158"
                           yFract="0.00297962"
                           z3="8.01935"
                           zFract="0.41675146"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.70824"
                           xFract="0.23586253"
                           y3="1.9516"
                           yFract="0.26946407"
                           z3="7.41619"
                           zFract="0.3854063"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.14671"
                           xFract="0.98677063"
                           y3="3.67708"
                           yFract="0.50770698"
                           z3="3.84535"
                           zFract="0.19983605"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.54011"
                           xFract="0.21264824"
                           y3="5.49263"
                           yFract="0.75838616"
                           z3="3.72489"
                           zFract="0.19357596"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.07617"
                           xFract="0.97703094"
                           y3="5.68517"
                           yFract="0.78497082"
                           z3="5.65801"
                           zFract="0.29403679"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.85098"
                           xFract="0.25557112"
                           y3="3.95362"
                           yFract="0.5458898"
                           z3="5.72989"
                           zFract="0.29777227"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.96424"
                           xFract="0.96157638"
                           y3="3.83998"
                           yFract="0.53019914"
                           z3="7.68937"
                           zFract="0.39960298"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.84475"
                           xFract="0.25471093"
                           y3="5.34131"
                           yFract="0.7374929"
                           z3="7.79442"
                           zFract="0.40506225"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.44558"
                           xFract="0.47574299"
                           y3="7.21884"
                           yFract="0.99672987"
                           z3="3.42216"
                           zFract="0.17784361"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.46713"
                           xFract="0.75486529"
                           y3="1.88625"
                           yFract="0.26044097"
                           z3="3.66331"
                           zFract="0.19037575"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.54633"
                           xFract="0.48965388"
                           y3="1.75137"
                           yFract="0.24181763"
                           z3="5.52424"
                           zFract="0.287085"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.29837"
                           xFract="0.73156402"
                           y3="0.20272"
                           yFract="0.02799024"
                           z3="5.72312"
                           zFract="0.29742044"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.10685"
                           xFract="0.42897338"
                           y3="7.13729"
                           yFract="0.98546998"
                           z3="7.7385"
                           zFract="0.40215618"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.65406"
                           xFract="0.78067536"
                           y3="1.43621"
                           yFract="0.19830242"
                           z3="7.86505"
                           zFract="0.40873276"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.52373"
                           xFract="0.48653342"
                           y3="3.47633"
                           yFract="0.47998874"
                           z3="3.59296"
                           zFract="0.18671979"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.15983"
                           xFract="0.71243533"
                           y3="5.59455"
                           yFract="0.77245861"
                           z3="3.63736"
                           zFract="0.18902718"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.82292"
                           xFract="0.52784361"
                           y3="5.31049"
                           yFract="0.73323747"
                           z3="5.66223"
                           zFract="0.2942561"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.6654"
                           xFract="0.78224111"
                           y3="3.67064"
                           yFract="0.50681779"
                           z3="5.72738"
                           zFract="0.29764183"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.78639"
                           xFract="0.52279979"
                           y3="3.56337"
                           yFract="0.49200665"
                           z3="7.25795"
                           zFract="0.37718285"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.50086"
                           xFract="0.75952251"
                           y3="5.71569"
                           yFract="0.78918482"
                           z3="7.6575"
                           zFract="0.39794676"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3;;s6;s8;s8s9;s2s3;s11;s11s12;s2s3s11s12s13;s7;s13;s5;s10s16;s7;s18;s2s4;s21;s2s4s14s21s22;s21s22s23;s16;s15s23s24;s6s8s10s26;s7s26s27;s20;s7s28;s2s12s14s22s23;s31;s12s14s25s31s32;s15s22s23s26s31s32s33;s6s14s23s26s27s33s34;s5s25s33s35;s18s36;s7s15s17s19s37;s10s18s20s27s37s38;s17s19s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.282">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.17856"
                           xFract="0.99116827"
                           y3="7.19613"
                           yFract="0.99359422"
                           z3="3.77486"
                           zFract="0.19617281"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.46572"
                           xFract="0.20237696"
                           y3="1.88383"
                           yFract="0.26010684"
                           z3="3.97189"
                           zFract="0.20641211"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.07155"
                           xFract="0.97639304"
                           y3="1.95198"
                           yFract="0.26951654"
                           z3="5.87948"
                           zFract="0.3055462"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.72495"
                           xFract="0.23816973"
                           y3="0.15779"
                           yFract="0.0217866"
                           z3="5.72803"
                           zFract="0.29767561"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.36239"
                           xFract="0.05003642"
                           y3="0.01509"
                           yFract="0.00208353"
                           z3="8.03423"
                           zFract="0.41752475"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.71258"
                           xFract="0.23646176"
                           y3="1.95129"
                           yFract="0.26942127"
                           z3="7.41717"
                           zFract="0.38545723"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.13984"
                           xFract="0.98582207"
                           y3="3.67648"
                           yFract="0.50762414"
                           z3="3.85164"
                           zFract="0.20016293"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.54943"
                           xFract="0.21393509"
                           y3="5.48856"
                           yFract="0.75782421"
                           z3="3.72258"
                           zFract="0.19345591"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.08433"
                           xFract="0.97815761"
                           y3="5.68099"
                           yFract="0.78439367"
                           z3="5.65872"
                           zFract="0.29407369"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.84198"
                           xFract="0.25432846"
                           y3="3.93635"
                           yFract="0.54350528"
                           z3="5.72717"
                           zFract="0.29763091"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.9627"
                           xFract="0.96136375"
                           y3="3.84824"
                           yFract="0.53133963"
                           z3="7.69684"
                           zFract="0.39999119"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.83905"
                           xFract="0.25392391"
                           y3="5.33925"
                           yFract="0.73720846"
                           z3="7.79359"
                           zFract="0.40501911"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.43274"
                           xFract="0.47397012"
                           y3="7.20996"
                           yFract="0.99550378"
                           z3="3.42716"
                           zFract="0.17810345"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.45781"
                           xFract="0.75357845"
                           y3="1.86944"
                           yFract="0.25811996"
                           z3="3.65998"
                           zFract="0.1902027"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.53858"
                           xFract="0.48858381"
                           y3="1.75648"
                           yFract="0.24252319"
                           z3="5.54457"
                           zFract="0.28814151"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.29447"
                           xFract="0.73102554"
                           y3="0.2052"
                           yFract="0.02833266"
                           z3="5.7196"
                           zFract="0.29723751"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.10638"
                           xFract="0.42890849"
                           y3="7.13281"
                           yFract="0.98485141"
                           z3="7.74632"
                           zFract="0.40256257"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.65683"
                           xFract="0.78105782"
                           y3="1.42869"
                           yFract="0.1972641"
                           z3="7.88436"
                           zFract="0.40973627"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.5235"
                           xFract="0.48650167"
                           y3="3.4804"
                           yFract="0.4805507"
                           z3="3.59867"
                           zFract="0.18701653"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.15849"
                           xFract="0.71225031"
                           y3="5.60772"
                           yFract="0.77427703"
                           z3="3.62813"
                           zFract="0.18854751"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.82269"
                           xFract="0.52781185"
                           y3="5.30962"
                           yFract="0.73311735"
                           z3="5.66981"
                           zFract="0.29465002"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.65405"
                           xFract="0.78067397"
                           y3="3.65497"
                           yFract="0.50465418"
                           z3="5.73488"
                           zFract="0.29803159"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.7898"
                           xFract="0.52327062"
                           y3="3.55471"
                           yFract="0.49081094"
                           z3="7.2625"
                           zFract="0.3774193"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.49557"
                           xFract="0.7587921"
                           y3="5.70574"
                           yFract="0.78781099"
                           z3="7.66638"
                           zFract="0.39840823"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3;;s6;s8;s8s9;s2s3;s11;s11s12;s2s3s11s12s13;s7;s13s14;s5;s10s16;s7;s18;s2s4;s21;s2s4s14s21s22;s21s22s23;s16;s15s23s24;s6s8s10;s7s26s27;s20;s7s28;s2s12s14s22s23;s31;s12s14s25s31s32;s15s22s23s26s31s32s33;s6s14s23s26s27s33s34;s5s25s33s35;s18s36;s7s15s17s19s37;s10s18s27s37s38;s17s19s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.283">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.17354"
                           xFract="0.99047514"
                           y3="7.20167"
                           yFract="0.99435915"
                           z3="3.7846"
                           zFract="0.19667898"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.4770"
                           xFract="0.20393443"
                           y3="1.89348"
                           yFract="0.26143924"
                           z3="3.96968"
                           zFract="0.20629726"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.07243"
                           xFract="0.97651454"
                           y3="1.95816"
                           yFract="0.27036983"
                           z3="5.89055"
                           zFract="0.30612148"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.73433"
                           xFract="0.23946486"
                           y3="0.15986"
                           yFract="0.02207242"
                           z3="5.74054"
                           zFract="0.29832573"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.38525"
                           xFract="0.05319278"
                           y3="0.00817"
                           yFract="0.00112806"
                           z3="8.04811"
                           zFract="0.41824607"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.71728"
                           xFract="0.23711071"
                           y3="1.95192"
                           yFract="0.26950825"
                           z3="7.41829"
                           zFract="0.38551543"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.13299"
                           xFract="0.98487627"
                           y3="3.67651"
                           yFract="0.50762828"
                           z3="3.85717"
                           zFract="0.20045032"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.56027"
                           xFract="0.2154318"
                           y3="5.48404"
                           yFract="0.75720011"
                           z3="3.72062"
                           zFract="0.19335405"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.09267"
                           xFract="0.97930915"
                           y3="5.67632"
                           yFract="0.78374887"
                           z3="5.66002"
                           zFract="0.29414125"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.83218"
                           xFract="0.25297534"
                           y3="3.91828"
                           yFract="0.54101029"
                           z3="5.72424"
                           zFract="0.29747865"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.96215"
                           xFract="0.96128781"
                           y3="3.85575"
                           yFract="0.53237656"
                           z3="7.70418"
                           zFract="0.40037263"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.83238"
                           xFract="0.25300296"
                           y3="5.33514"
                           yFract="0.73664098"
                           z3="7.79204"
                           zFract="0.40493856"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.42034"
                           xFract="0.47225801"
                           y3="7.20224"
                           yFract="0.99443785"
                           z3="3.4346"
                           zFract="0.1784901"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.44829"
                           xFract="0.75226399"
                           y3="1.85225"
                           yFract="0.25574648"
                           z3="3.65723"
                           zFract="0.19005979"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.53077"
                           xFract="0.48750546"
                           y3="1.76247"
                           yFract="0.24335025"
                           z3="5.5647"
                           zFract="0.28918763"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.29082"
                           xFract="0.73052157"
                           y3="0.20685"
                           yFract="0.02856049"
                           z3="5.71591"
                           zFract="0.29704575"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.10779"
                           xFract="0.42910317"
                           y3="7.1301"
                           yFract="0.98447723"
                           z3="7.75352"
                           zFract="0.40293675"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.65898"
                           xFract="0.78135468"
                           y3="1.42155"
                           yFract="0.19627826"
                           z3="7.90284"
                           zFract="0.41069664"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.5233"
                           xFract="0.48647405"
                           y3="3.48526"
                           yFract="0.48122174"
                           z3="3.60526"
                           zFract="0.187359"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.15873"
                           xFract="0.71228345"
                           y3="5.61972"
                           yFract="0.77593391"
                           z3="3.61983"
                           zFract="0.18811617"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.82204"
                           xFract="0.5277221"
                           y3="5.31016"
                           yFract="0.73319191"
                           z3="5.67716"
                           zFract="0.29503198"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.64065"
                           xFract="0.77882379"
                           y3="3.64032"
                           yFract="0.5026314"
                           z3="5.74165"
                           zFract="0.29838341"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.79308"
                           xFract="0.5237235"
                           y3="3.54574"
                           yFract="0.48957242"
                           z3="7.26795"
                           zFract="0.37770253"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.48965"
                           xFract="0.75797471"
                           y3="5.69668"
                           yFract="0.78656004"
                           z3="7.67461"
                           zFract="0.39883593"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3;;s6;s8;s8s9;s2s3;s11;s11s12;s2s3s11s12s13;s7;s13s14;s5;s10s16;s7;s18;s2s4;s21;s2s4s14s21s22;s21s22s23;s16;s15s23s24;s6s8s10;s7s26s27;s20;s7s28;s2s12s14s22s23;s31;s12s14s25s31s32;s15s22s23s26s31s32s33;s6s14s23s26s27s33s34;s5s25s33s35;s18s36;s7s15s17s19s37;s10s18s27s37s38;s17s19s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.284">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.16802"
                           xFract="0.98971298"
                           y3="7.20805"
                           yFract="0.99524006"
                           z3="3.79397"
                           zFract="0.19716592"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.48924"
                           xFract="0.20562445"
                           y3="1.90294"
                           yFract="0.26274542"
                           z3="3.96681"
                           zFract="0.20614811"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.07449"
                           xFract="0.97679897"
                           y3="1.96275"
                           yFract="0.27100359"
                           z3="5.9013"
                           zFract="0.30668014"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.7433"
                           xFract="0.24070338"
                           y3="0.16073"
                           yFract="0.02219254"
                           z3="5.75255"
                           zFract="0.29894987"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.40785"
                           xFract="0.05631324"
                           y3="0.00091"
                           yFract="0.00012565"
                           z3="8.06104"
                           zFract="0.41891802"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.72229"
                           xFract="0.23780246"
                           y3="1.95349"
                           yFract="0.26972503"
                           z3="7.41963"
                           zFract="0.38558507"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.12612"
                           xFract="0.9839277"
                           y3="3.67714"
                           yFract="0.50771527"
                           z3="3.86196"
                           zFract="0.20069924"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.57248"
                           xFract="0.21711768"
                           y3="5.47908"
                           yFract="0.75651527"
                           z3="3.7190"
                           zFract="0.19326986"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.10112"
                           xFract="0.98047587"
                           y3="5.67116"
                           yFract="0.78303641"
                           z3="5.66194"
                           zFract="0.29424103"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.8217"
                           xFract="0.25152833"
                           y3="3.8995"
                           yFract="0.53841727"
                           z3="5.7211"
                           zFract="0.29731547"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.9626"
                           xFract="0.96134994"
                           y3="3.86249"
                           yFract="0.53330717"
                           z3="7.71137"
                           zFract="0.40074628"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.82484"
                           xFract="0.25196189"
                           y3="5.32898"
                           yFract="0.73579045"
                           z3="7.78975"
                           zFract="0.40481955"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.40841"
                           xFract="0.4706108"
                           y3="7.19571"
                           yFract="0.99353623"
                           z3="3.44446"
                           zFract="0.17900251"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.43857"
                           xFract="0.75092192"
                           y3="1.83479"
                           yFract="0.25333572"
                           z3="3.65506"
                           zFract="0.18994702"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.52299"
                           xFract="0.48643125"
                           y3="1.7693"
                           yFract="0.24429329"
                           z3="5.58457"
                           zFract="0.29022024"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.28743"
                           xFract="0.7300535"
                           y3="0.20767"
                           yFract="0.02867371"
                           z3="5.7121"
                           zFract="0.29684775"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.11108"
                           xFract="0.42955743"
                           y3="7.12908"
                           yFract="0.9843364"
                           z3="7.76014"
                           zFract="0.40328078"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.6606"
                           xFract="0.78157836"
                           y3="1.41471"
                           yFract="0.19533384"
                           z3="7.92045"
                           zFract="0.4116118"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.52317"
                           xFract="0.4864561"
                           y3="3.49086"
                           yFract="0.48199495"
                           z3="3.61268"
                           zFract="0.1877446"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.16054"
                           xFract="0.71253337"
                           y3="5.63048"
                           yFract="0.77741958"
                           z3="3.61256"
                           zFract="0.18773837"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.82093"
                           xFract="0.52756884"
                           y3="5.31205"
                           yFract="0.73345287"
                           z3="5.68426"
                           zFract="0.29540096"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.62527"
                           xFract="0.77670022"
                           y3="3.62677"
                           yFract="0.50076051"
                           z3="5.74767"
                           zFract="0.29869626"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.79618"
                           xFract="0.52415153"
                           y3="3.53655"
                           yFract="0.48830353"
                           z3="7.27435"
                           zFract="0.37803513"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.48308"
                           xFract="0.75706756"
                           y3="5.6886"
                           yFract="0.78544441"
                           z3="7.68218"
                           zFract="0.39922933"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a9" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3;;s6;s8;s8s9;s2s3;s11;s11s12;s2s3s11s12s13;s7;s13s14;s5s15;s6s10s16;s7;s18;s2s4;s21;s2s4s14s21s22;s21s22s23;s16;s15s23s24;s6s8s10;s7s26s27;s20;s7s28;s2s12s14s22s23;s31;s12s14s25s31s32;s15s22s23s26s31s32s33;s6s14s23s26s27s33s34;s5s25s33;s18s36;s7s15s17s19s37;s10s18s27s37s38;s17s19s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.285">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.16218"
                           xFract="0.98890663"
                           y3="7.2152"
                           yFract="0.99622728"
                           z3="3.8030"
                           zFract="0.1976352"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.50238"
                           xFract="0.20743873"
                           y3="1.91215"
                           yFract="0.26401707"
                           z3="3.96333"
                           zFract="0.20596726"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.07774"
                           xFract="0.97724771"
                           y3="1.96571"
                           yFract="0.27141229"
                           z3="5.9117"
                           zFract="0.30722061"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.75178"
                           xFract="0.24187424"
                           y3="0.16038"
                           yFract="0.02214421"
                           z3="5.76399"
                           zFract="0.29954438"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.43008"
                           xFract="0.05938261"
                           y3="7.23593"
                           yFract="0.99908954"
                           z3="8.07303"
                           zFract="0.41954112"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.72759"
                           xFract="0.23853425"
                           y3="1.95599"
                           yFract="0.27007021"
                           z3="7.42128"
                           zFract="0.38567082"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.11919"
                           xFract="0.98297085"
                           y3="3.67833"
                           yFract="0.50787957"
                           z3="3.86602"
                           zFract="0.20091023"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.58592"
                           xFract="0.21897339"
                           y3="5.47372"
                           yFract="0.7557752"
                           z3="3.71775"
                           zFract="0.1932049"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.10963"
                           xFract="0.98165087"
                           y3="5.66549"
                           yFract="0.78225353"
                           z3="5.66447"
                           zFract="0.29437251"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.81062"
                           xFract="0.24999848"
                           y3="3.88011"
                           yFract="0.53574003"
                           z3="5.7178"
                           zFract="0.29714397"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.96399"
                           xFract="0.96154186"
                           y3="3.86841"
                           yFract="0.53412457"
                           z3="7.71835"
                           zFract="0.40110902"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.81656"
                           xFract="0.25081864"
                           y3="5.32081"
                           yFract="0.73466239"
                           z3="7.78666"
                           zFract="0.40465897"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.39696"
                           xFract="0.46902986"
                           y3="7.19045"
                           yFract="0.99280997"
                           z3="3.4567"
                           zFract="0.1796386"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.42866"
                           xFract="0.74955361"
                           y3="1.81715"
                           yFract="0.2509001"
                           z3="3.65348"
                           zFract="0.18986491"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.51533"
                           xFract="0.48537361"
                           y3="1.77693"
                           yFract="0.24534679"
                           z3="5.60412"
                           zFract="0.29123622"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.28432"
                           xFract="0.72962409"
                           y3="0.2077"
                           yFract="0.02867785"
                           z3="5.70824"
                           zFract="0.29664716"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.11619"
                           xFract="0.43026299"
                           y3="7.12963"
                           yFract="0.98441234"
                           z3="7.76624"
                           zFract="0.40359778"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.66175"
                           xFract="0.78173714"
                           y3="1.40811"
                           yFract="0.19442255"
                           z3="7.93715"
                           zFract="0.41247967"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.52316"
                           xFract="0.48645472"
                           y3="3.49718"
                           yFract="0.48286757"
                           z3="3.6209"
                           zFract="0.18817178"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.1639"
                           xFract="0.71299729"
                           y3="5.63997"
                           yFract="0.7787299"
                           z3="3.6064"
                           zFract="0.18741824"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.81934"
                           xFract="0.52734931"
                           y3="5.3152"
                           yFract="0.7338878"
                           z3="5.69113"
                           zFract="0.29575798"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.60802"
                           xFract="0.77431846"
                           y3="3.61435"
                           yFract="0.49904564"
                           z3="5.75293"
                           zFract="0.29896962"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.79903"
                           xFract="0.52454503"
                           y3="3.52722"
                           yFract="0.4870153"
                           z3="7.28174"
                           zFract="0.37841917"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.47588"
                           xFract="0.75607344"
                           y3="5.68153"
                           yFract="0.78446823"
                           z3="7.68906"
                           zFract="0.39958687"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3;;s6;;s8;s2s3;s11;s11s12;s2s3s11s12s13;s7;s13s14;s5s15;s6s10s16;s7;s9s18;s2s4;s21;s2s4s14s21s22;s21s22s23;s16;s15s23s24;s6s8s10;s7s26s27;s20;s7s28;s2s12s14s22s23;s31;s12s14s25s31s32;s15s22s23s26s31s32s33;s6s14s23s26s27s33s34;s5s25s33;s18s36;s7s15s17s19s37;s10s18s27s37s38;s17s19s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.286">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.15616"
                           xFract="0.98807543"
                           y3="7.22306"
                           yFract="0.99731254"
                           z3="3.81169"
                           zFract="0.1980868"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.51632"
                           xFract="0.20936348"
                           y3="1.92103"
                           yFract="0.26524317"
                           z3="3.95928"
                           zFract="0.20575679"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.08215"
                           xFract="0.97785661"
                           y3="1.96705"
                           yFract="0.27159731"
                           z3="5.92174"
                           zFract="0.30774237"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.75972"
                           xFract="0.24297054"
                           y3="0.1588"
                           yFract="0.02192606"
                           z3="5.77476"
                           zFract="0.30010408"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.45185"
                           xFract="0.06238847"
                           y3="7.22826"
                           yFract="0.99803052"
                           z3="8.08412"
                           zFract="0.42011744"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.73312"
                           xFract="0.23929779"
                           y3="1.95941"
                           yFract="0.27054242"
                           z3="7.42333"
                           zFract="0.38577735"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.11216"
                           xFract="0.9820002"
                           y3="3.68003"
                           yFract="0.5081143"
                           z3="3.86938"
                           zFract="0.20108485"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.60041"
                           xFract="0.22097407"
                           y3="5.46798"
                           yFract="0.75498266"
                           z3="3.71685"
                           zFract="0.19315813"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.11816"
                           xFract="0.98282864"
                           y3="5.6593"
                           yFract="0.78139886"
                           z3="5.66761"
                           zFract="0.29453569"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.79903"
                           xFract="0.24839821"
                           y3="3.8602"
                           yFract="0.53299098"
                           z3="5.71436"
                           zFract="0.2969652"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.9663"
                           xFract="0.96186081"
                           y3="3.87349"
                           yFract="0.53482598"
                           z3="7.72507"
                           zFract="0.40145825"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.80769"
                           xFract="0.24959393"
                           y3="5.31069"
                           yFract="0.73326509"
                           z3="7.78277"
                           zFract="0.40445682"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.38601"
                           xFract="0.46751795"
                           y3="7.18646"
                           yFract="0.99225905"
                           z3="3.47126"
                           zFract="0.18039525"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.41856"
                           xFract="0.74815907"
                           y3="1.79944"
                           yFract="0.24845482"
                           z3="3.65249"
                           zFract="0.18981346"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.50788"
                           xFract="0.48434496"
                           y3="1.7853"
                           yFract="0.24650246"
                           z3="5.62326"
                           zFract="0.29223089"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.28147"
                           xFract="0.72923058"
                           y3="0.20695"
                           yFract="0.02857429"
                           z3="5.70436"
                           zFract="0.29644552"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.12307"
                           xFract="0.43121293"
                           y3="7.1316"
                           yFract="0.98468434"
                           z3="7.77186"
                           zFract="0.40388984"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.66251"
                           xFract="0.78184208"
                           y3="1.40168"
                           yFract="0.19353474"
                           z3="7.9529"
                           zFract="0.41329817"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.52331"
                           xFract="0.48647543"
                           y3="3.50419"
                           yFract="0.48383547"
                           z3="3.62988"
                           zFract="0.18863846"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.16877"
                           xFract="0.71366971"
                           y3="5.64815"
                           yFract="0.77985934"
                           z3="3.60141"
                           zFract="0.18715892"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.8172"
                           xFract="0.52705383"
                           y3="5.31955"
                           yFract="0.73448842"
                           z3="5.69776"
                           zFract="0.29610253"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.58904"
                           xFract="0.77169782"
                           y3="3.60304"
                           yFract="0.49748403"
                           z3="5.75739"
                           zFract="0.29920139"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.80159"
                           xFract="0.5248985"
                           y3="3.51784"
                           yFract="0.48572017"
                           z3="7.29021"
                           zFract="0.37885934"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.46806"
                           xFract="0.7549937"
                           y3="5.67551"
                           yFract="0.78363703"
                           z3="7.69525"
                           zFract="0.39990856"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3;;s6;;s8;s2s3;s11;s11s12;s2s3s11s12s13;s7;s13s14;s5s15;s6s10s16;s7;s9s18;s2s4;s21;s2s4s14s21s22;s21s22s23;s16;s15s23s24;s6s8s10s18;s7s26s27;s20;s7s28;s2s12s14s22s23;s31;s12s14s25s31s32;s15s22s23s26s31s32s33;s6s14s23s26s27s33s34;s5s25s33;s18s36;s7s15s17s19s37;s10s18s27s37s38;s17s19s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.287">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.15013"
                           xFract="0.98724285"
                           y3="7.23152"
                           yFract="0.99848064"
                           z3="3.82006"
                           zFract="0.19852177"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.53098"
                           xFract="0.21138763"
                           y3="1.92952"
                           yFract="0.26641541"
                           z3="3.95467"
                           zFract="0.20551722"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.08766"
                           xFract="0.9786174"
                           y3="1.96683"
                           yFract="0.27156693"
                           z3="5.93141"
                           zFract="0.30824491"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.76707"
                           xFract="0.24398538"
                           y3="0.15599"
                           yFract="0.02153807"
                           z3="5.78482"
                           zFract="0.30062688"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.47305"
                           xFract="0.06531563"
                           y3="7.22054"
                           yFract="0.99696459"
                           z3="8.09432"
                           zFract="0.42064752"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.73886"
                           xFract="0.24009033"
                           y3="1.96372"
                           yFract="0.27113752"
                           z3="7.42585"
                           zFract="0.38590831"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.10503"
                           xFract="0.98101573"
                           y3="3.6822"
                           yFract="0.50841392"
                           z3="3.87206"
                           zFract="0.20122412"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.61579"
                           xFract="0.22309764"
                           y3="5.4619"
                           yFract="0.75414317"
                           z3="3.71634"
                           zFract="0.19313163"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.12666"
                           xFract="0.98400226"
                           y3="5.65259"
                           yFract="0.78047239"
                           z3="5.67136"
                           zFract="0.29473057"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.78704"
                           xFract="0.24674271"
                           y3="3.83989"
                           yFract="0.53018671"
                           z3="5.71081"
                           zFract="0.29678071"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.96946"
                           xFract="0.96229712"
                           y3="3.8777"
                           yFract="0.53540727"
                           z3="7.73148"
                           zFract="0.40179137"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.79843"
                           xFract="0.24831537"
                           y3="5.29874"
                           yFract="0.73161511"
                           z3="7.77804"
                           zFract="0.40421101"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.37562"
                           xFract="0.46608337"
                           y3="7.18376"
                           yFract="0.99188625"
                           z3="3.48806"
                           zFract="0.18126832"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.40828"
                           xFract="0.74673967"
                           y3="1.78177"
                           yFract="0.24601506"
                           z3="3.65209"
                           zFract="0.18979267"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.50071"
                           xFract="0.48335497"
                           y3="1.79431"
                           yFract="0.2477465"
                           z3="5.64191"
                           zFract="0.2932001"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.27888"
                           xFract="0.72887297"
                           y3="0.20547"
                           yFract="0.02836994"
                           z3="5.70052"
                           zFract="0.29624596"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.13164"
                           xFract="0.43239622"
                           y3="7.13484"
                           yFract="0.9851317"
                           z3="7.77702"
                           zFract="0.404158"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.66293"
                           xFract="0.78190007"
                           y3="1.39537"
                           yFract="0.1926635"
                           z3="7.96767"
                           zFract="0.41406574"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.52368"
                           xFract="0.48652652"
                           y3="3.51185"
                           yFract="0.48489311"
                           z3="3.63959"
                           zFract="0.18914307"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.17511"
                           xFract="0.7145451"
                           y3="5.65501"
                           yFract="0.78080653"
                           z3="3.59766"
                           zFract="0.18696404"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.81448"
                           xFract="0.52667827"
                           y3="5.3250"
                           yFract="0.73524092"
                           z3="5.70417"
                           zFract="0.29643564"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.56853"
                           xFract="0.76886594"
                           y3="3.59281"
                           yFract="0.49607154"
                           z3="5.76104"
                           zFract="0.29939108"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.8038"
                           xFract="0.52520364"
                           y3="3.50852"
                           yFract="0.48443333"
                           z3="7.29978"
                           zFract="0.37935668"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.45962"
                           xFract="0.75382836"
                           y3="5.67054"
                           yFract="0.78295081"
                           z3="7.70073"
                           zFract="0.40019334"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3;;s6;;s8;s2s3;s11;s11s12;s2s3s11s12s13;s7;s13s14;s5s15;s6s10s16;s7;s9s18;s2s4;s21;s2s4s14s21s22;s21s22s23;s16;s15s23s24;s6s8s10s18;s7s26s27;s9s20;s7s28;s2s12s14s22s23;s31;s12s14s25s31s32;s15s22s23s26s31s32s33;s6s14s23s26s27s33s34;s5s25s33;s18s36;s7s15s17s19s37;s10s18s27s37s38;s17s19s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.288">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.14424"
                           xFract="0.98642959"
                           y3="7.24051"
                           yFract="0.99972192"
                           z3="3.82815"
                           zFract="0.1989422"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.54625"
                           xFract="0.21349601"
                           y3="1.93757"
                           yFract="0.2675269"
                           z3="3.94952"
                           zFract="0.20524958"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.09416"
                           xFract="0.97951488"
                           y3="1.96511"
                           yFract="0.27132944"
                           z3="5.94066"
                           zFract="0.30872561"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.77381"
                           xFract="0.244916"
                           y3="0.15197"
                           yFract="0.02098302"
                           z3="5.7941"
                           zFract="0.30110915"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.49359"
                           xFract="0.06815166"
                           y3="7.21286"
                           yFract="0.99590419"
                           z3="8.10365"
                           zFract="0.42113238"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.74474"
                           xFract="0.2409022"
                           y3="1.96886"
                           yFract="0.27184722"
                           z3="7.42894"
                           zFract="0.3860689"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.09776"
                           xFract="0.98001194"
                           y3="3.68477"
                           yFract="0.50876877"
                           z3="3.8741"
                           zFract="0.20133014"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.63188"
                           xFract="0.22531924"
                           y3="5.45548"
                           yFract="0.75325674"
                           z3="3.71621"
                           zFract="0.19312487"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.13509"
                           xFract="0.98516622"
                           y3="5.64537"
                           yFract="0.7794755"
                           z3="5.67568"
                           zFract="0.29495507"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.77473"
                           xFract="0.24504303"
                           y3="3.81929"
                           yFract="0.5273424"
                           z3="5.70718"
                           zFract="0.29659207"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.97339"
                           xFract="0.96283975"
                           y3="3.88101"
                           yFract="0.53586429"
                           z3="7.73752"
                           zFract="0.40210525"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.78897"
                           xFract="0.24700919"
                           y3="5.2851"
                           yFract="0.72973179"
                           z3="7.77246"
                           zFract="0.40392102"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.3658"
                           xFract="0.46472749"
                           y3="7.18236"
                           yFract="0.99169295"
                           z3="3.5070"
                           zFract="0.1822526"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.39782"
                           xFract="0.74529542"
                           y3="1.76427"
                           yFract="0.24359878"
                           z3="3.65228"
                           zFract="0.18980254"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.49394"
                           xFract="0.48242022"
                           y3="1.80386"
                           yFract="0.2490651"
                           z3="5.65998"
                           zFract="0.29413917"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.27654"
                           xFract="0.72854988"
                           y3="0.20328"
                           yFract="0.02806756"
                           z3="5.69677"
                           zFract="0.29605108"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.14177"
                           xFract="0.4337949"
                           y3="7.13916"
                           yFract="0.98572818"
                           z3="7.78176"
                           zFract="0.40440433"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.66307"
                           xFract="0.7819194"
                           y3="1.38913"
                           yFract="0.19180192"
                           z3="7.98142"
                           zFract="0.41478031"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.52429"
                           xFract="0.48661075"
                           y3="3.52014"
                           yFract="0.48603774"
                           z3="3.64996"
                           zFract="0.18968198"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.18283"
                           xFract="0.71561102"
                           y3="5.66053"
                           yFract="0.78156869"
                           z3="3.59518"
                           zFract="0.18683516"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.81112"
                           xFract="0.52621434"
                           y3="5.33149"
                           yFract="0.73613702"
                           z3="5.71036"
                           zFract="0.29675733"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.54673"
                           xFract="0.76585594"
                           y3="3.58358"
                           yFract="0.49479712"
                           z3="5.76383"
                           zFract="0.29953607"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.80561"
                           xFract="0.52545356"
                           y3="3.49938"
                           yFract="0.48317134"
                           z3="7.31054"
                           zFract="0.37991586"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.4506"
                           xFract="0.75258294"
                           y3="5.66664"
                           yFract="0.78241232"
                           z3="7.70548"
                           zFract="0.40044019"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a36" order="S"/>
                     <bond atomRefs2="a5 a17" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a7 a15" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3;;s6;;s8;s2s3;s11;s11s12;s2s3s11s12s13;s7;s13s14;s5s15;s6s10s16;s7;s9s18;s2s4;s21;s2s4s14s21s22;s21s22s23;s16;s15s23s24;s6s8s10s18;s7s26s27;s9s20;s7s28;s2s12s14s22s23;s31;s12s14s25s31s32;s15s22s23s26s31s32s33;s6s14s23s26s27s33s34;s5s25s33;s18s36;s7s15s17s19s37;s10s18s27s37s38;s17s19s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.289">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.13863"
                           xFract="0.985655"
                           y3="0.00739"
                           yFract="0.00102036"
                           z3="3.83597"
                           zFract="0.19934859"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.56203"
                           xFract="0.21567481"
                           y3="1.94512"
                           yFract="0.26856936"
                           z3="3.94384"
                           zFract="0.2049544"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.10151"
                           xFract="0.98052972"
                           y3="1.96201"
                           yFract="0.27090142"
                           z3="5.94947"
                           zFract="0.30918345"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.77991"
                           xFract="0.24575825"
                           y3="0.14675"
                           yFract="0.02026227"
                           z3="5.80256"
                           zFract="0.3015488"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.51339"
                           xFract="0.07088551"
                           y3="7.2053"
                           yFract="0.99486036"
                           z3="8.11211"
                           zFract="0.42157203"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.75071"
                           xFract="0.2417265"
                           y3="1.97478"
                           yFract="0.27266461"
                           z3="7.43268"
                           zFract="0.38626326"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.09036"
                           xFract="0.9789902"
                           y3="3.68769"
                           yFract="0.50917194"
                           z3="3.87552"
                           zFract="0.20140393"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.64852"
                           xFract="0.22761678"
                           y3="5.44874"
                           yFract="0.75232612"
                           z3="3.71648"
                           zFract="0.1931389"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.14341"
                           xFract="0.98631499"
                           y3="5.63767"
                           yFract="0.77841233"
                           z3="5.68058"
                           zFract="0.29520971"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.76218"
                           xFract="0.24331021"
                           y3="3.79853"
                           yFract="0.524476"
                           z3="5.70349"
                           zFract="0.29640031"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.97797"
                           xFract="0.96347213"
                           y3="3.88339"
                           yFract="0.53619291"
                           z3="7.74311"
                           zFract="0.40239576"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.77952"
                           xFract="0.2457044"
                           y3="5.26992"
                           yFract="0.72763584"
                           z3="7.76601"
                           zFract="0.40358583"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.3566"
                           xFract="0.46345721"
                           y3="7.18222"
                           yFract="0.99167362"
                           z3="3.52796"
                           zFract="0.18334185"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.38717"
                           xFract="0.74382494"
                           y3="1.74706"
                           yFract="0.24122254"
                           z3="3.65305"
                           zFract="0.18984256"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.48763"
                           xFract="0.48154897"
                           y3="1.81382"
                           yFract="0.25044032"
                           z3="5.67737"
                           zFract="0.2950429"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.27444"
                           xFract="0.72825993"
                           y3="0.20043"
                           yFract="0.02767405"
                           z3="5.69317"
                           zFract="0.29586399"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.15337"
                           xFract="0.43539656"
                           y3="7.14438"
                           yFract="0.98644892"
                           z3="7.78609"
                           zFract="0.40462935"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.66297"
                           xFract="0.78190559"
                           y3="1.38292"
                           yFract="0.19094448"
                           z3="7.99411"
                           zFract="0.41543978"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.52521"
                           xFract="0.48673777"
                           y3="3.5290"
                           yFract="0.48726107"
                           z3="3.66093"
                           zFract="0.19025207"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.19186"
                           xFract="0.71685782"
                           y3="5.6647"
                           yFract="0.78214446"
                           z3="3.5940"
                           zFract="0.18677383"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.80707"
                           xFract="0.52565514"
                           y3="5.33892"
                           yFract="0.7371629"
                           z3="5.71635"
                           zFract="0.29706862"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.52389"
                           xFract="0.76270234"
                           y3="3.57526"
                           yFract="0.49364835"
                           z3="5.76576"
                           zFract="0.29963637"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.80698"
                           xFract="0.52564272"
                           y3="3.49054"
                           yFract="0.48195077"
                           z3="7.32254"
                           zFract="0.38053948"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.44104"
                           xFract="0.75126296"
                           y3="5.66379"
                           yFract="0.78201881"
                           z3="7.7095"
                           zFract="0.4006491"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3;;s6;;s8;s2s3;s11;s11s12;s2s3s11s12s13;;s13s14;s15;s6s10s16;s7;s9s18;s2s4;s21;s2s4s14s21s22;s5s21s22s23;s16;s5s15s23s24;s6s8s10s18;s5s7s26s27;s9s20;s7s28;s2s12s14s22s23;s31;s12s14s25s31s32;s15s22s23s26s31s32s33;s6s14s16s23s26s27s33s34;s25s33;s18s36;s7s15s17s19s37;s10s18s27s37s38;s17s19s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.290">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.13346"
                           xFract="0.98494116"
                           y3="0.01714"
                           yFract="0.00236658"
                           z3="3.84352"
                           zFract="0.19974095"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.57818"
                           xFract="0.2179047"
                           y3="1.95211"
                           yFract="0.26953449"
                           z3="3.93765"
                           zFract="0.20463272"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.10955"
                           xFract="0.98163983"
                           y3="1.95762"
                           yFract="0.27029527"
                           z3="5.95779"
                           zFract="0.30961583"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.78536"
                           xFract="0.24651075"
                           y3="0.14036"
                           yFract="0.01937998"
                           z3="5.81018"
                           zFract="0.3019448"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.53238"
                           xFract="0.07350752"
                           y3="7.19797"
                           yFract="0.99384828"
                           z3="8.11971"
                           zFract="0.42196699"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.75672"
                           xFract="0.24255632"
                           y3="1.98142"
                           yFract="0.27358142"
                           z3="7.43717"
                           zFract="0.38649659"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.08283"
                           xFract="0.9779505"
                           y3="3.69089"
                           yFract="0.50961378"
                           z3="3.87636"
                           zFract="0.20144759"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.66552"
                           xFract="0.22996403"
                           y3="5.44171"
                           yFract="0.75135547"
                           z3="3.71715"
                           zFract="0.19317372"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.15157"
                           xFract="0.98744167"
                           y3="5.6295"
                           yFract="0.77728427"
                           z3="5.6860"
                           zFract="0.29549138"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.74948"
                           xFract="0.24155667"
                           y3="3.77776"
                           yFract="0.52160821"
                           z3="5.69976"
                           zFract="0.29620646"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.98309"
                           xFract="0.96417906"
                           y3="3.88484"
                           yFract="0.53639311"
                           z3="7.7482"
                           zFract="0.40266027"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.77029"
                           xFract="0.24442998"
                           y3="5.25339"
                           yFract="0.72535348"
                           z3="7.75869"
                           zFract="0.40320542"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.34808"
                           xFract="0.46228083"
                           y3="7.18332"
                           yFract="0.9918255"
                           z3="3.5508"
                           zFract="0.18452881"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.37635"
                           xFract="0.74233099"
                           y3="1.73029"
                           yFract="0.23890704"
                           z3="3.6544"
                           zFract="0.18991272"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.48187"
                           xFract="0.48075367"
                           y3="1.82405"
                           yFract="0.25185281"
                           z3="5.69395"
                           zFract="0.29590453"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.27255"
                           xFract="0.72799897"
                           y3="0.19697"
                           yFract="0.02719632"
                           z3="5.68975"
                           zFract="0.29568626"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.16628"
                           xFract="0.43717908"
                           y3="7.15033"
                           yFract="0.98727046"
                           z3="7.79001"
                           zFract="0.40483307"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.66267"
                           xFract="0.78186417"
                           y3="1.37671"
                           yFract="0.19008705"
                           z3="8.00569"
                           zFract="0.41604158"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.52648"
                           xFract="0.48691313"
                           y3="3.5384"
                           yFract="0.48855896"
                           z3="3.67244"
                           zFract="0.19085022"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.20208"
                           xFract="0.71826893"
                           y3="5.66753"
                           yFract="0.7825352"
                           z3="3.59412"
                           zFract="0.18678007"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.80231"
                           xFract="0.52499792"
                           y3="5.34719"
                           yFract="0.73830477"
                           z3="5.72215"
                           zFract="0.29737003"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.50031"
                           xFract="0.75944657"
                           y3="3.56776"
                           yFract="0.4926128"
                           z3="5.76677"
                           zFract="0.29968886"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.80788"
                           xFract="0.52576698"
                           y3="3.48213"
                           yFract="0.48078957"
                           z3="7.33583"
                           zFract="0.38123013"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.43098"
                           xFract="0.74987394"
                           y3="5.66196"
                           yFract="0.78176614"
                           z3="7.71277"
                           zFract="0.40081904"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3;;s6;;s8;s2s3;s11;s11s12;s2s3s11s12s13;;s13s14;s15;s6s10s16;s7;s9s18;s2s4;s21;s2s4s14s21s22;s5s21s22s23;s16;s5s15s23s24;s6s8s10s18;s5s7s26s27;s9s20;s7s28;s2s12s14s22s23;s31;s12s14s25s31s32;s15s22s23s26s31s32s33;s6s14s16s23s26s27s33s34;s25s33;s18s36;s7s15s17s19s27s37;s10s18s27s37s38;s17s19s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.291">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.12888"
                           xFract="0.98430879"
                           y3="0.02711"
                           yFract="0.00374317"
                           z3="3.85082"
                           zFract="0.20012032"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.59461"
                           xFract="0.22017324"
                           y3="1.9585"
                           yFract="0.27041678"
                           z3="3.93095"
                           zFract="0.20428453"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.1181"
                           xFract="0.98282035"
                           y3="1.95208"
                           yFract="0.26953035"
                           z3="5.96557"
                           zFract="0.31002014"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.79016"
                           xFract="0.2471735"
                           y3="0.13287"
                           yFract="0.01834581"
                           z3="5.81694"
                           zFract="0.3022961"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.55051"
                           xFract="0.07601079"
                           y3="7.19093"
                           yFract="0.99287624"
                           z3="8.12646"
                           zFract="0.42231778"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.76269"
                           xFract="0.24338062"
                           y3="1.98867"
                           yFract="0.27458245"
                           z3="7.44247"
                           zFract="0.38677203"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.07518"
                           xFract="0.97689424"
                           y3="3.6943"
                           yFract="0.51008461"
                           z3="3.87664"
                           zFract="0.20146214"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.6827"
                           xFract="0.23233613"
                           y3="5.43439"
                           yFract="0.75034477"
                           z3="3.71822"
                           zFract="0.19322933"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.15953"
                           xFract="0.98854074"
                           y3="5.6209"
                           yFract="0.77609684"
                           z3="5.69191"
                           zFract="0.29579851"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.73671"
                           xFract="0.23979348"
                           y3="3.75715"
                           yFract="0.51876252"
                           z3="5.6960"
                           zFract="0.29601106"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.98862"
                           xFract="0.96494261"
                           y3="3.88533"
                           yFract="0.53646077"
                           z3="7.75272"
                           zFract="0.40289517"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.76147"
                           xFract="0.24321217"
                           y3="5.23569"
                           yFract="0.72290958"
                           z3="7.75052"
                           zFract="0.40278084"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.34028"
                           xFract="0.46120386"
                           y3="7.18561"
                           yFract="0.99214169"
                           z3="3.57534"
                           zFract="0.18580411"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.36535"
                           xFract="0.74081218"
                           y3="1.71408"
                           yFract="0.23666887"
                           z3="3.6563"
                           zFract="0.19001146"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.47673"
                           xFract="0.48004397"
                           y3="1.83438"
                           yFract="0.25327911"
                           z3="5.7096"
                           zFract="0.29671783"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.27087"
                           xFract="0.727767"
                           y3="0.19295"
                           yFract="0.02664126"
                           z3="5.68659"
                           zFract="0.29552204"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.18039"
                           xFract="0.4391273"
                           y3="7.15685"
                           yFract="0.9881707"
                           z3="7.79351"
                           zFract="0.40501496"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.66219"
                           xFract="0.78179789"
                           y3="1.37049"
                           yFract="0.18922823"
                           z3="8.01613"
                           zFract="0.41658412"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.52815"
                           xFract="0.48714371"
                           y3="3.5483"
                           yFract="0.48992589"
                           z3="3.68442"
                           zFract="0.1914728"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.21338"
                           xFract="0.71982916"
                           y3="5.66904"
                           yFract="0.7827437"
                           z3="3.59556"
                           zFract="0.18685491"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.79678"
                           xFract="0.52423437"
                           y3="5.3562"
                           yFract="0.73954881"
                           z3="5.72777"
                           zFract="0.29766209"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.47631"
                           xFract="0.75613281"
                           y3="3.56098"
                           yFract="0.49167666"
                           z3="5.76685"
                           zFract="0.29969301"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.80829"
                           xFract="0.52582359"
                           y3="3.47428"
                           yFract="0.47970569"
                           z3="7.35046"
                           zFract="0.38199043"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.4205"
                           xFract="0.74842693"
                           y3="5.66111"
                           yFract="0.78164877"
                           z3="7.71529"
                           zFract="0.40095"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3;;s6;;s8;s2s3;s11;s11s12;s2s3s11s12s13;;s13s14;s15;s6s10s16;s7;s9s18;s2s4;s21;s2s4s14s21s22;s5s21s22s23;s16;s5s15s23s24;s6s8s10s18;s5s7s26s27;s9s20;s7s28;s2s12s14s22s23;s31;s12s14s25s31s32;s15s22s23s26s31s32s33;s6s14s16s23s26s27s33s34;s25s33;s18s36;s7s15s17s19s27s37;s10s18s27s37s38;s17s19s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.292">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.12501"
                           xFract="0.98377444"
                           y3="0.03722"
                           yFract="0.00513909"
                           z3="3.85788"
                           zFract="0.20048721"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.61118"
                           xFract="0.22246112"
                           y3="1.96423"
                           yFract="0.27120794"
                           z3="3.92375"
                           zFract="0.20391036"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.12696"
                           xFract="0.98404368"
                           y3="1.94551"
                           yFract="0.2686232"
                           z3="5.97278"
                           zFract="0.31039483"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.79431"
                           xFract="0.2477465"
                           y3="0.12435"
                           yFract="0.01716943"
                           z3="5.82285"
                           zFract="0.30260323"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.56771"
                           xFract="0.07838566"
                           y3="7.18424"
                           yFract="0.99195253"
                           z3="8.13235"
                           zFract="0.42262387"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.76855"
                           xFract="0.24418973"
                           y3="1.99643"
                           yFract="0.2756539"
                           z3="7.44865"
                           zFract="0.38709319"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.06745"
                           xFract="0.97582694"
                           y3="3.69786"
                           yFract="0.51057615"
                           z3="3.8764"
                           zFract="0.20144966"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.6999"
                           xFract="0.23471099"
                           y3="5.4268"
                           yFract="0.74929679"
                           z3="3.71969"
                           zFract="0.19330572"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.16724"
                           xFract="0.98960528"
                           y3="5.61194"
                           yFract="0.7748597"
                           z3="5.69826"
                           zFract="0.29612851"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.72395"
                           xFract="0.23803166"
                           y3="3.73683"
                           yFract="0.51595687"
                           z3="5.69224"
                           zFract="0.29581566"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.99438"
                           xFract="0.96573791"
                           y3="3.88485"
                           yFract="0.53639449"
                           z3="7.75662"
                           zFract="0.40309785"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.75327"
                           xFract="0.24207997"
                           y3="5.21704"
                           yFract="0.72033451"
                           z3="7.7415"
                           zFract="0.40231209"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.33326"
                           xFract="0.46023458"
                           y3="7.18903"
                           yFract="0.9926139"
                           z3="3.60138"
                           zFract="0.18715736"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.3542"
                           xFract="0.73927266"
                           y3="1.69859"
                           yFract="0.23453012"
                           z3="3.65874"
                           zFract="0.19013826"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.47226"
                           xFract="0.47942679"
                           y3="1.84465"
                           yFract="0.25469712"
                           z3="5.7242"
                           zFract="0.29747657"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.26937"
                           xFract="0.72755989"
                           y3="0.18841"
                           yFract="0.02601441"
                           z3="5.68374"
                           zFract="0.29537393"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.19553"
                           xFract="0.44121773"
                           y3="7.16379"
                           yFract="0.98912893"
                           z3="7.7966"
                           zFract="0.40517554"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.66156"
                           xFract="0.78171091"
                           y3="1.36424"
                           yFract="0.18836527"
                           z3="8.02538"
                           zFract="0.41706483"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.53028"
                           xFract="0.4874378"
                           y3="3.55865"
                           yFract="0.49135495"
                           z3="3.69678"
                           zFract="0.19211513"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.22562"
                           xFract="0.72151918"
                           y3="5.66925"
                           yFract="0.78277269"
                           z3="3.59827"
                           zFract="0.18699574"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.79047"
                           xFract="0.52336313"
                           y3="5.36587"
                           yFract="0.74088398"
                           z3="5.73323"
                           zFract="0.29794584"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.45217"
                           xFract="0.75279971"
                           y3="3.55481"
                           yFract="0.49082475"
                           z3="5.7660"
                           zFract="0.29964884"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.80823"
                           xFract="0.52581531"
                           y3="3.46711"
                           yFract="0.47871571"
                           z3="7.36647"
                           zFract="0.38282244"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.40966"
                           xFract="0.74693021"
                           y3="5.6612"
                           yFract="0.7816612"
                           z3="7.71706"
                           zFract="0.40104198"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
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                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a17 a38" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a18 a39" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3;;s6;;s8;s2s3;s11;s11s12;s2s3s11s12s13;;s13s14;s15;s6s10s16;s7;s9s18;s2s4;s21;s2s4s14s21s22;s5s21s22s23;s16;s5s15s23s24;s6s8s10s18;s5s7s26s27;s9s20;s7s28;s2s12s14s22s23;s31;s12s14s25s31s32;s15s22s23s26s31s32s33;s6s14s16s23s26s27s33s34;s25s33;s18s36;s7s15s17s19s27s37;s10s18s27s37s38;s17s19s29s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.293">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.12196"
                           xFract="0.98335332"
                           y3="0.04738"
                           yFract="0.00654192"
                           z3="3.8647"
                           zFract="0.20084164"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.62779"
                           xFract="0.22475452"
                           y3="1.96924"
                           yFract="0.27189969"
                           z3="3.91606"
                           zFract="0.20351072"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.13595"
                           xFract="0.98528496"
                           y3="1.93802"
                           yFract="0.26758903"
                           z3="5.97938"
                           zFract="0.31073782"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.79784"
                           xFract="0.2482339"
                           y3="0.11489"
                           yFract="0.01586325"
                           z3="5.82792"
                           zFract="0.30286671"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.58396"
                           xFract="0.08062935"
                           y3="7.17797"
                           yFract="0.99108681"
                           z3="8.13738"
                           zFract="0.42288527"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.77422"
                           xFract="0.24497261"
                           y3="2.00458"
                           yFract="0.2767792"
                           z3="7.45578"
                           zFract="0.38746372"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.05967"
                           xFract="0.97475272"
                           y3="3.7015"
                           yFract="0.51107873"
                           z3="3.87568"
                           zFract="0.20141225"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.71694"
                           xFract="0.23706376"
                           y3="5.41898"
                           yFract="0.74821706"
                           z3="3.72156"
                           zFract="0.1934029"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.17465"
                           xFract="0.99062841"
                           y3="5.60264"
                           yFract="0.77357562"
                           z3="5.7050"
                           zFract="0.29647878"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.71128"
                           xFract="0.23628227"
                           y3="3.71698"
                           yFract="0.51321611"
                           z3="5.68848"
                           zFract="0.29562026"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.0002"
                           xFract="0.9665415"
                           y3="3.8834"
                           yFract="0.53619429"
                           z3="7.75984"
                           zFract="0.40326518"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.74588"
                           xFract="0.24105961"
                           y3="5.19766"
                           yFract="0.71765865"
                           z3="7.73168"
                           zFract="0.40180176"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.32707"
                           xFract="0.45937991"
                           y3="7.19351"
                           yFract="0.99323247"
                           z3="3.6287"
                           zFract="0.18857713"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.3429"
                           xFract="0.73771243"
                           y3="1.68394"
                           yFract="0.23250734"
                           z3="3.66171"
                           zFract="0.1902926"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.46851"
                           xFract="0.47890901"
                           y3="1.8547"
                           yFract="0.25608476"
                           z3="5.73765"
                           zFract="0.29817554"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.26805"
                           xFract="0.72737764"
                           y3="0.18341"
                           yFract="0.02532404"
                           z3="5.68125"
                           zFract="0.29524453"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.21156"
                           xFract="0.44343105"
                           y3="7.17103"
                           yFract="0.99012858"
                           z3="7.79924"
                           zFract="0.40531273"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.66081"
                           xFract="0.78160735"
                           y3="1.35795"
                           yFract="0.18749679"
                           z3="8.03342"
                           zFract="0.41748265"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.53291"
                           xFract="0.48780094"
                           y3="3.56936"
                           yFract="0.49283371"
                           z3="3.70945"
                           zFract="0.19277357"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.23866"
                           xFract="0.72331966"
                           y3="5.66822"
                           yFract="0.78263048"
                           z3="3.60223"
                           zFract="0.18720153"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.78337"
                           xFract="0.5223828"
                           y3="5.37608"
                           yFract="0.74229371"
                           z3="5.73855"
                           zFract="0.29822231"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.4282"
                           xFract="0.74949009"
                           y3="3.54916"
                           yFract="0.49004463"
                           z3="5.76418"
                           zFract="0.29955426"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.8077"
                           xFract="0.52574213"
                           y3="3.46073"
                           yFract="0.4778348"
                           z3="7.38387"
                           zFract="0.38372669"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.39856"
                           xFract="0.7453976"
                           y3="5.66215"
                           yFract="0.78179237"
                           z3="7.71809"
                           zFract="0.40109551"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a17 a40" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a34" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3;;s6;;s8;s2s3;s11;s11s12;s2s3s6s11s12s13;;s13s14;s15;s6s10s16;s7s17;s9s18;s2s4;s21;s2s4s14s21s22;s5s21s22s23;s16;s5s15s23s24;s6s8s10s18;s5s7s26s27;s9s20;s7s28;s2s12s14s22s23;s31;s12s14s25s31s32;s15s22s23s26s31s32s33;s6s14s16s23s26s27s33s34;s25s33;s18s36;s7s15s19s27s37;s10s27s37s38;s17s19s29s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.294">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.11983"
                           xFract="0.98305922"
                           y3="0.0575"
                           yFract="0.00793922"
                           z3="3.87129"
                           zFract="0.20118411"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.64429"
                           xFract="0.22703273"
                           y3="1.9735"
                           yFract="0.27248788"
                           z3="3.90788"
                           zFract="0.20308562"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.14488"
                           xFract="0.98651796"
                           y3="1.92972"
                           yFract="0.26644302"
                           z3="5.98533"
                           zFract="0.31104703"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.80077"
                           xFract="0.24863846"
                           y3="0.10458"
                           yFract="0.01443972"
                           z3="5.83219"
                           zFract="0.30308862"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.59923"
                           xFract="0.08273773"
                           y3="7.17216"
                           yFract="0.9902846"
                           z3="8.14155"
                           zFract="0.42310198"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.77965"
                           xFract="0.24572235"
                           y3="2.01301"
                           yFract="0.27794316"
                           z3="7.46389"
                           zFract="0.38788519"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.05187"
                           xFract="0.97367575"
                           y3="3.70514"
                           yFract="0.51158132"
                           z3="3.87451"
                           zFract="0.20135144"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.73365"
                           xFract="0.23937097"
                           y3="5.41096"
                           yFract="0.74710971"
                           z3="3.72381"
                           zFract="0.19351983"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.18172"
                           xFract="0.99160458"
                           y3="5.59308"
                           yFract="0.77225564"
                           z3="5.71207"
                           zFract="0.29684619"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.69877"
                           xFract="0.23455497"
                           y3="3.69776"
                           yFract="0.51056234"
                           z3="5.68473"
                           zFract="0.29542538"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.00592"
                           xFract="0.96733128"
                           y3="3.88096"
                           yFract="0.53585739"
                           z3="7.76236"
                           zFract="0.40339614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.73946"
                           xFract="0.24017318"
                           y3="5.17775"
                           yFract="0.71490961"
                           z3="7.72111"
                           zFract="0.40125246"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.32173"
                           xFract="0.45864259"
                           y3="7.19898"
                           yFract="0.99398773"
                           z3="3.65707"
                           zFract="0.19005147"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.33146"
                           xFract="0.73613287"
                           y3="1.67027"
                           yFract="0.23061988"
                           z3="3.66517"
                           zFract="0.19047241"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.46549"
                           xFract="0.47849203"
                           y3="1.86434"
                           yFract="0.25741578"
                           z3="5.74985"
                           zFract="0.29880955"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.2669"
                           xFract="0.72721885"
                           y3="0.17801"
                           yFract="0.02457845"
                           z3="5.67918"
                           zFract="0.29513696"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.22833"
                           xFract="0.44574654"
                           y3="7.17847"
                           yFract="0.99115585"
                           z3="7.80142"
                           zFract="0.40542602"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.65996"
                           xFract="0.78148999"
                           y3="1.35163"
                           yFract="0.18662417"
                           z3="8.04021"
                           zFract="0.41783552"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.53608"
                           xFract="0.48823863"
                           y3="3.58038"
                           yFract="0.49435528"
                           z3="3.72234"
                           zFract="0.19344344"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.25233"
                           xFract="0.72520712"
                           y3="5.6660"
                           yFract="0.78232395"
                           z3="3.60738"
                           zFract="0.18746917"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.77547"
                           xFract="0.52129202"
                           y3="5.38672"
                           yFract="0.74376281"
                           z3="5.74373"
                           zFract="0.29849151"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.40467"
                           xFract="0.74624123"
                           y3="3.54396"
                           yFract="0.48932665"
                           z3="5.76144"
                           zFract="0.29941187"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.80674"
                           xFract="0.52560958"
                           y3="3.45525"
                           yFract="0.47707816"
                           z3="7.40266"
                           zFract="0.38470317"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.38728"
                           xFract="0.74384013"
                           y3="5.66388"
                           yFract="0.78203124"
                           z3="7.71838"
                           zFract="0.40111058"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a37" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3;;s6;;s8;s2s3;s11;s11s12;s2s3s6s11s12s13;;s13s14;s15;s6s10s16;s7s17;s9s18;s2s4;s21;s2s4s14s21s22;s5s21s22s23;s16;s5s15s23s24;s6s8s10s18;s5s7s26s27;s9s20;s7s28;s2s12s14s22s23;s31;s12s14s16s25s31s32;s15s22s23s31s32s33;s6s14s16s23s26s27s33;s15s25s33;s18s36;s7s15s19s27s37;s10s27s37s38;s19s29s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.295">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.11869"
                           xFract="0.98290182"
                           y3="0.06749"
                           yFract="0.00931857"
                           z3="3.87765"
                           zFract="0.20151462"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.66059"
                           xFract="0.22928333"
                           y3="1.97699"
                           yFract="0.27296975"
                           z3="3.89923"
                           zFract="0.2026361"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.15358"
                           xFract="0.9877192"
                           y3="1.92069"
                           yFract="0.26519622"
                           z3="5.99061"
                           zFract="0.31132143"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.80314"
                           xFract="0.24896569"
                           y3="0.09355"
                           yFract="0.01291677"
                           z3="5.83573"
                           zFract="0.30327259"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.6135"
                           xFract="0.08470804"
                           y3="7.16682"
                           yFract="0.98954729"
                           z3="8.14485"
                           zFract="0.42327347"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.78475"
                           xFract="0.24642652"
                           y3="2.0216"
                           yFract="0.27912921"
                           z3="7.47302"
                           zFract="0.38835966"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.04411"
                           xFract="0.9726043"
                           y3="3.70873"
                           yFract="0.51207701"
                           z3="3.87291"
                           zFract="0.2012683"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.74988"
                           xFract="0.2416119"
                           y3="5.40278"
                           yFract="0.74598027"
                           z3="3.72643"
                           zFract="0.19365599"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.1884"
                           xFract="0.99252691"
                           y3="5.58331"
                           yFract="0.77090666"
                           z3="5.71942"
                           zFract="0.29722816"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.68651"
                           xFract="0.23286219"
                           y3="3.67933"
                           yFract="0.50801765"
                           z3="5.68098"
                           zFract="0.2952305"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.01134"
                           xFract="0.96807964"
                           y3="3.87753"
                           yFract="0.5353838"
                           z3="7.76413"
                           zFract="0.40348813"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.73418"
                           xFract="0.23944415"
                           y3="5.15756"
                           yFract="0.71212191"
                           z3="7.70984"
                           zFract="0.40066677"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.31728"
                           xFract="0.45802817"
                           y3="7.20535"
                           yFract="0.99486726"
                           z3="3.68626"
                           zFract="0.19156842"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.31991"
                           xFract="0.73453813"
                           y3="1.65768"
                           yFract="0.22888153"
                           z3="3.66909"
                           zFract="0.19067613"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.46322"
                           xFract="0.4781786"
                           y3="1.87342"
                           yFract="0.25866949"
                           z3="5.76072"
                           zFract="0.29937445"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.26592"
                           xFract="0.72708354"
                           y3="0.17227"
                           yFract="0.02378591"
                           z3="5.67758"
                           zFract="0.29505381"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.24573"
                           xFract="0.44814902"
                           y3="7.18603"
                           yFract="0.99219968"
                           z3="7.80313"
                           zFract="0.40551489"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.65901"
                           xFract="0.78135882"
                           y3="1.34527"
                           yFract="0.18574602"
                           z3="8.04574"
                           zFract="0.4181229"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.53983"
                           xFract="0.48875641"
                           y3="3.59163"
                           yFract="0.49590861"
                           z3="3.73535"
                           zFract="0.19411954"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.26648"
                           xFract="0.72716086"
                           y3="5.66266"
                           yFract="0.78186279"
                           z3="3.61364"
                           zFract="0.18779449"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.76676"
                           xFract="0.52008941"
                           y3="5.3977"
                           yFract="0.74527886"
                           z3="5.74878"
                           zFract="0.29875395"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.38184"
                           xFract="0.74308901"
                           y3="3.53916"
                           yFract="0.4886639"
                           z3="5.75778"
                           zFract="0.29922166"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.80542"
                           xFract="0.52542732"
                           y3="3.45074"
                           yFract="0.47645545"
                           z3="7.42281"
                           zFract="0.38575033"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.37593"
                           xFract="0.742273"
                           y3="5.66633"
                           yFract="0.78236952"
                           z3="7.71794"
                           zFract="0.40108772"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a26" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3;;;;s8;s2s3;s11;s11s12;s2s3s6s11s12s13;;s13s14;s15;s6s10s16;s7s17;s9s18;s2s4;s21;s2s4s14s21s22;s5s21s22s23;s16;s5s15s23s24;s6s8s10s18;s5s7s26s27;s9s20;s7s28;s2s12s14s22s23;s31;s12s14s16s25s31s32;s15s22s23s31s32s33;s6s14s16s18s23s26s27s33;s15s25s33;s36;s7s15s19s27s37;s10s27s37s38;s19s29s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.296">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.11862"
                           xFract="0.98289215"
                           y3="0.0773"
                           yFract="0.01067307"
                           z3="3.8838"
                           zFract="0.20183423"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.67657"
                           xFract="0.23148974"
                           y3="1.97968"
                           yFract="0.27334117"
                           z3="3.89011"
                           zFract="0.20216215"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.16188"
                           xFract="0.98886521"
                           y3="1.91103"
                           yFract="0.26386243"
                           z3="5.99521"
                           zFract="0.31156048"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.80498"
                           xFract="0.24921975"
                           y3="0.08191"
                           yFract="0.01130959"
                           z3="5.83858"
                           zFract="0.30342069"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.62679"
                           xFract="0.08654303"
                           y3="7.16196"
                           yFract="0.98887625"
                           z3="8.14729"
                           zFract="0.42340028"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.78949"
                           xFract="0.24708099"
                           y3="2.03023"
                           yFract="0.28032078"
                           z3="7.48316"
                           zFract="0.38888661"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.03642"
                           xFract="0.97154252"
                           y3="3.71219"
                           yFract="0.51255474"
                           z3="3.87093"
                           zFract="0.2011654"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.76548"
                           xFract="0.24376585"
                           y3="5.39449"
                           yFract="0.74483564"
                           z3="3.72939"
                           zFract="0.19380981"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.19464"
                           xFract="0.99338849"
                           y3="5.57339"
                           yFract="0.76953697"
                           z3="5.7270"
                           zFract="0.29762208"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.67454"
                           xFract="0.23120945"
                           y3="3.66182"
                           yFract="0.50559998"
                           z3="5.67724"
                           zFract="0.29503614"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.01629"
                           xFract="0.9687631"
                           y3="3.8731"
                           yFract="0.53477213"
                           z3="7.76514"
                           zFract="0.40354062"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.73017"
                           xFract="0.23889048"
                           y3="5.13729"
                           yFract="0.70932316"
                           z3="7.69794"
                           zFract="0.40004835"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.31371"
                           xFract="0.45753525"
                           y3="7.21251"
                           yFract="0.99585586"
                           z3="3.7160"
                           zFract="0.19311396"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.30827"
                           xFract="0.73293095"
                           y3="1.64628"
                           yFract="0.2273075"
                           z3="3.67344"
                           zFract="0.19090219"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.46168"
                           xFract="0.47796597"
                           y3="1.88181"
                           yFract="0.25982793"
                           z3="5.77022"
                           zFract="0.29986815"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.26509"
                           xFract="0.72696894"
                           y3="0.16622"
                           yFract="0.02295056"
                           z3="5.67649"
                           zFract="0.29499716"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.2636"
                           xFract="0.45061639"
                           y3="7.19365"
                           yFract="0.9932518"
                           z3="7.80433"
                           zFract="0.40557725"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.65799"
                           xFract="0.78121798"
                           y3="1.33888"
                           yFract="0.18486373"
                           z3="8.0500"
                           zFract="0.41834429"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.54417"
                           xFract="0.48935564"
                           y3="3.60303"
                           yFract="0.49748265"
                           z3="3.7484"
                           zFract="0.19479773"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.28096"
                           xFract="0.72916017"
                           y3="5.65829"
                           yFract="0.78125941"
                           z3="3.62094"
                           zFract="0.18817386"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.75728"
                           xFract="0.51878047"
                           y3="5.40889"
                           yFract="0.7468239"
                           z3="5.7537"
                           zFract="0.29900963"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.35991"
                           xFract="0.74006106"
                           y3="3.53474"
                           yFract="0.48805361"
                           z3="5.75326"
                           zFract="0.29898676"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.80381"
                           xFract="0.52520503"
                           y3="3.44727"
                           yFract="0.47597633"
                           z3="7.44422"
                           zFract="0.38686297"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.3646"
                           xFract="0.74070863"
                           y3="5.6694"
                           yFract="0.7827934"
                           z3="7.71681"
                           zFract="0.40102899"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3;;;;s8;s2s3;s11;s11s12;s2s3s6s11s12s13;;s13s14;s15;s6s10s16;s7s17;s9s18;s2s4;s21;s2s4s14s21s22;s5s21s22s23;s16;s5s23s24;s6s8s10s18;s5s7s26s27;s9s20;s7s28;s2s12s14s22s23;s31;s12s14s16s25s31s32;s15s22s23s31s32s33;s6s14s16s18s23s26s27s33;s15s25s33;s36;s7s15s19s27s37;s10s20s27s37s38;s19s29s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.297">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.11965"
                           xFract="0.98303437"
                           y3="0.08686"
                           yFract="0.01199306"
                           z3="3.88973"
                           zFract="0.2021424"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.69213"
                           xFract="0.23363816"
                           y3="1.98156"
                           yFract="0.27360075"
                           z3="3.88052"
                           zFract="0.20166377"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.16967"
                           xFract="0.9899408"
                           y3="1.90078"
                           yFract="0.26244718"
                           z3="5.99914"
                           zFract="0.31176471"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.80631"
                           xFract="0.24940338"
                           y3="0.06978"
                           yFract="0.00963476"
                           z3="5.84081"
                           zFract="0.30353658"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.63912"
                           xFract="0.08824548"
                           y3="7.15757"
                           yFract="0.98827011"
                           z3="8.14884"
                           zFract="0.42348083"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.79379"
                           xFract="0.24767471"
                           y3="2.0388"
                           yFract="0.28150407"
                           z3="7.4943"
                           zFract="0.38946554"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.02888"
                           xFract="0.97050144"
                           y3="3.71546"
                           yFract="0.51300624"
                           z3="3.8686"
                           zFract="0.20104431"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.78034"
                           xFract="0.24581762"
                           y3="5.38615"
                           yFract="0.74368411"
                           z3="3.73267"
                           zFract="0.19398027"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.20042"
                           xFract="0.99418656"
                           y3="5.56338"
                           yFract="0.76815486"
                           z3="5.73473"
                           zFract="0.29802379"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.66292"
                           xFract="0.22960504"
                           y3="3.64532"
                           yFract="0.50332177"
                           z3="5.6735"
                           zFract="0.29484178"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.0206"
                           xFract="0.9693582"
                           y3="3.86769"
                           yFract="0.53402515"
                           z3="7.76538"
                           zFract="0.40355309"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.72753"
                           xFract="0.23852596"
                           y3="5.11714"
                           yFract="0.70654098"
                           z3="7.6855"
                           zFract="0.39940187"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.31104"
                           xFract="0.45716659"
                           y3="7.22034"
                           yFract="0.99693698"
                           z3="3.74608"
                           zFract="0.19467716"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.29659"
                           xFract="0.73131825"
                           y3="1.63616"
                           yFract="0.22591019"
                           z3="3.67819"
                           zFract="0.19114904"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.46084"
                           xFract="0.47784999"
                           y3="1.88939"
                           yFract="0.26087452"
                           z3="5.77834"
                           zFract="0.30029013"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.26443"
                           xFract="0.72687781"
                           y3="0.15993"
                           yFract="0.02208208"
                           z3="5.67594"
                           zFract="0.29496858"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.2818"
                           xFract="0.45312932"
                           y3="7.20129"
                           yFract="0.99430668"
                           z3="7.80501"
                           zFract="0.40561259"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.65691"
                           xFract="0.78106886"
                           y3="1.33246"
                           yFract="0.1839773"
                           z3="8.05299"
                           zFract="0.41849967"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.54911"
                           xFract="0.49003773"
                           y3="3.61452"
                           yFract="0.49906911"
                           z3="3.7614"
                           zFract="0.19547332"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.29562"
                           xFract="0.73118432"
                           y3="5.65298"
                           yFract="0.78052624"
                           z3="3.6292"
                           zFract="0.18860312"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.74704"
                           xFract="0.5173666"
                           y3="5.42018"
                           yFract="0.74838275"
                           z3="5.7585"
                           zFract="0.29925908"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.33906"
                           xFract="0.73718223"
                           y3="3.53069"
                           yFract="0.48749441"
                           z3="5.74794"
                           zFract="0.29871029"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.8020"
                           xFract="0.52495511"
                           y3="3.44486"
                           yFract="0.47564357"
                           z3="7.46681"
                           zFract="0.38803693"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.35339"
                           xFract="0.73916082"
                           y3="5.67301"
                           yFract="0.78329185"
                           z3="7.71501"
                           zFract="0.40093545"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
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                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
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                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
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                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
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                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3;;;;s8;s2s3;s11;s11s12;s2s3s6s11s12s13;;s13s14;s15;s6s10s16;s7s17;s9s18;s2s4;s21;s2s4s14s21s22;s5s21s22s23;s16;s5s23s24;s6s8s10s18;s5s7s26s27;s9s20;s7s28;s2s12s14s22s23;s31;s12s14s16s25s31s32;s15s22s23s31s32s33;s6s14s16s18s23s26s27s33;s15s25s33s35;s36;s7s15s19s27s35s37;s10s20s27s37s38;s19s29s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.298">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.1218"
                           xFract="0.98333123"
                           y3="0.0961"
                           yFract="0.01326885"
                           z3="3.89544"
                           zFract="0.20243914"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.70719"
                           xFract="0.23571755"
                           y3="1.98266"
                           yFract="0.27375263"
                           z3="3.8705"
                           zFract="0.20114305"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.17681"
                           xFract="0.99092664"
                           y3="1.89002"
                           yFract="0.26096151"
                           z3="6.0024"
                           zFract="0.31193413"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.80716"
                           xFract="0.24952075"
                           y3="0.05729"
                           yFract="0.00791023"
                           z3="5.84252"
                           zFract="0.30362545"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.65048"
                           xFract="0.08981399"
                           y3="7.15362"
                           yFract="0.98772472"
                           z3="8.14951"
                           zFract="0.42351565"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.79762"
                           xFract="0.24820353"
                           y3="2.0472"
                           yFract="0.28266389"
                           z3="7.5064"
                           zFract="0.39009436"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.02154"
                           xFract="0.96948799"
                           y3="3.71848"
                           yFract="0.51342322"
                           z3="3.86594"
                           zFract="0.20090608"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.79436"
                           xFract="0.24775341"
                           y3="5.37781"
                           yFract="0.74253258"
                           z3="3.73624"
                           zFract="0.1941658"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.20569"
                           xFract="0.9949142"
                           y3="5.55334"
                           yFract="0.7667686"
                           z3="5.74257"
                           zFract="0.29843122"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.6517"
                           xFract="0.22805585"
                           y3="3.62993"
                           yFract="0.50119682"
                           z3="5.66974"
                           zFract="0.29464638"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.02412"
                           xFract="0.96984421"
                           y3="3.86131"
                           yFract="0.53314425"
                           z3="7.76485"
                           zFract="0.40352555"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.72633"
                           xFract="0.23836027"
                           y3="5.09732"
                           yFract="0.70380436"
                           z3="7.67259"
                           zFract="0.39873096"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.30927"
                           xFract="0.4569222"
                           y3="7.22873"
                           yFract="0.99809542"
                           z3="3.77626"
                           zFract="0.19624557"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.28491"
                           xFract="0.72970556"
                           y3="1.62737"
                           yFract="0.22469653"
                           z3="3.68329"
                           zFract="0.19141408"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.46066"
                           xFract="0.47782513"
                           y3="1.89605"
                           yFract="0.26179409"
                           z3="5.78508"
                           zFract="0.30064039"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.26394"
                           xFract="0.72681016"
                           y3="0.15345"
                           yFract="0.02118737"
                           z3="5.67597"
                           zFract="0.29497014"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.30018"
                           xFract="0.45566711"
                           y3="7.20894"
                           yFract="0.99536294"
                           z3="7.80514"
                           zFract="0.40561935"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.65577"
                           xFract="0.78091146"
                           y3="1.32604"
                           yFract="0.18309087"
                           z3="8.05471"
                           zFract="0.41858906"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.55468"
                           xFract="0.4908068"
                           y3="3.62599"
                           yFract="0.50065281"
                           z3="3.77427"
                           zFract="0.19614215"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.31032"
                           xFract="0.733214"
                           y3="5.64683"
                           yFract="0.77967708"
                           z3="3.63831"
                           zFract="0.18907655"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.73607"
                           xFract="0.51585193"
                           y3="5.43146"
                           yFract="0.74994021"
                           z3="5.76319"
                           zFract="0.29950281"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.31943"
                           xFract="0.73447185"
                           y3="3.52699"
                           yFract="0.48698354"
                           z3="5.7419"
                           zFract="0.29839641"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.8001"
                           xFract="0.52469277"
                           y3="3.44351"
                           yFract="0.47545717"
                           z3="7.49043"
                           zFract="0.38926442"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.34239"
                           xFract="0.73764202"
                           y3="5.67706"
                           yFract="0.78385104"
                           z3="7.71257"
                           zFract="0.40080865"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a35" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a33" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3;;;;s8;s2s3;s11;s11s12;s2s3s6s11s12s13;;s13s14;s15;s6s10s16;s7s17;s9s18;s2s4;s21;s2s4s14s21s22;s5s21s22s23;s16;s5s23s24;s6s8s10s18;s5s7s26s27;s9s20;s7s28;s2s12s14s22s23;s31;s12s14s16s25s31s32;s15s22s23s31s32s33;s6s14s16s18s23s26s27s33;s15s25s33s35;s36;s7s15s19s27s35s37;s10s20s27s37s38;s19s29s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.299">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.12506"
                           xFract="0.98378134"
                           y3="0.10499"
                           yFract="0.01449633"
                           z3="3.90092"
                           zFract="0.20272393"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.72167"
                           xFract="0.23771685"
                           y3="1.98299"
                           yFract="0.2737982"
                           z3="3.86005"
                           zFract="0.20059998"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.18323"
                           xFract="0.99181308"
                           y3="1.87877"
                           yFract="0.25940818"
                           z3="6.00502"
                           zFract="0.31207029"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.80755"
                           xFract="0.2495746"
                           y3="0.04456"
                           yFract="0.00615255"
                           z3="5.84378"
                           zFract="0.30369093"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.66091"
                           xFract="0.0912541"
                           y3="7.1501"
                           yFract="0.9872387"
                           z3="8.14931"
                           zFract="0.42350525"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.80094"
                           xFract="0.24866193"
                           y3="2.05535"
                           yFract="0.28378919"
                           z3="7.51939"
                           zFract="0.39076942"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.01444"
                           xFract="0.96850766"
                           y3="3.72117"
                           yFract="0.51379464"
                           z3="3.8630"
                           zFract="0.20075329"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.80743"
                           xFract="0.24955803"
                           y3="5.36956"
                           yFract="0.74139347"
                           z3="3.74007"
                           zFract="0.19436483"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.21041"
                           xFract="0.99556591"
                           y3="5.54332"
                           yFract="0.76538511"
                           z3="5.75045"
                           zFract="0.29884073"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.64093"
                           xFract="0.2265688"
                           y3="3.61571"
                           yFract="0.49923342"
                           z3="5.66595"
                           zFract="0.29444942"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.02671"
                           xFract="0.97020182"
                           y3="3.85396"
                           yFract="0.53212941"
                           z3="7.76356"
                           zFract="0.40345851"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.72663"
                           xFract="0.2384017"
                           y3="5.0780"
                           yFract="0.70113679"
                           z3="7.65931"
                           zFract="0.39804082"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.30836"
                           xFract="0.45679655"
                           y3="7.23754"
                           yFract="0.99931184"
                           z3="3.8063"
                           zFract="0.19780669"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.27327"
                           xFract="0.72809838"
                           y3="1.61996"
                           yFract="0.2236734"
                           z3="3.68871"
                           zFract="0.19169575"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.46107"
                           xFract="0.47788174"
                           y3="1.90172"
                           yFract="0.26257697"
                           z3="5.7905"
                           zFract="0.30092206"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.26363"
                           xFract="0.72676735"
                           y3="0.14682"
                           yFract="0.02027194"
                           z3="5.6766"
                           zFract="0.29500288"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.31863"
                           xFract="0.45821457"
                           y3="7.21658"
                           yFract="0.99641782"
                           z3="7.80471"
                           zFract="0.405597"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.65458"
                           xFract="0.78074715"
                           y3="1.3196"
                           yFract="0.18220167"
                           z3="8.0552"
                           zFract="0.41861452"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.56087"
                           xFract="0.49166147"
                           y3="3.63737"
                           yFract="0.50222409"
                           z3="3.78691"
                           zFract="0.19679903"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.32493"
                           xFract="0.73523125"
                           y3="5.63994"
                           yFract="0.77872576"
                           z3="3.64818"
                           zFract="0.18958947"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.72442"
                           xFract="0.51424338"
                           y3="5.44261"
                           yFract="0.75147973"
                           z3="5.76777"
                           zFract="0.29974082"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.30113"
                           xFract="0.73194511"
                           y3="3.52366"
                           yFract="0.48652376"
                           z3="5.73526"
                           zFract="0.29805134"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.7982"
                           xFract="0.52443043"
                           y3="3.44321"
                           yFract="0.47541575"
                           z3="7.51493"
                           zFract="0.39053764"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.33172"
                           xFract="0.73616877"
                           y3="5.68145"
                           yFract="0.78445719"
                           z3="7.70952"
                           zFract="0.40065014"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a16 a25" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a38" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a20 a29" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a36" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3;;;;s8;s2s3;s11;s11s12;s2s3s6s11s12s13;;s13s14;s15;s6s10s16;s7s17;s9s18;s2s4;s21;s2s4s14s21s22;s21s22s23;s16;s5s23s24;s6s8s10s18;s5s7s26s27;s9s20;s7s28;s2s12s14s22s23;s31;s12s14s16s31s32;s15s22s23s31s32s33;s6s14s16s18s26s27s33;s15s25s33s35;s35s36;s7s15s19s27s35s37;s10s20s27s37s38;s19s29s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.300">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.12941"
                           xFract="0.98438196"
                           y3="0.1135"
                           yFract="0.01567133"
                           z3="3.90619"
                           zFract="0.2029978"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="1.73552"
                           xFract="0.23962917"
                           y3="1.98259"
                           yFract="0.27374297"
                           z3="3.8492"
                           zFract="0.20003613"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="7.18887"
                           xFract="0.99259181"
                           y3="1.8671"
                           yFract="0.25779687"
                           z3="6.0070"
                           zFract="0.31217318"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.80751"
                           xFract="0.24956907"
                           y3="0.0317"
                           yFract="0.00437693"
                           z3="5.8447"
                           zFract="0.30373874"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.67044"
                           xFract="0.09256994"
                           y3="7.14697"
                           yFract="0.98680653"
                           z3="8.14822"
                           zFract="0.42344861"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="1.80373"
                           xFract="0.24904716"
                           y3="2.0632"
                           yFract="0.28487306"
                           z3="7.5332"
                           zFract="0.3914871"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="7.00766"
                           xFract="0.96757153"
                           y3="3.7235"
                           yFract="0.51411635"
                           z3="3.85981"
                           zFract="0.20058751"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.8195"
                           xFract="0.25122457"
                           y3="5.36147"
                           yFract="0.74027646"
                           z3="3.74413"
                           zFract="0.19457583"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="7.21456"
                           xFract="0.99613892"
                           y3="5.53336"
                           yFract="0.76400989"
                           z3="5.75834"
                           zFract="0.29925076"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="1.63064"
                           xFract="0.22514803"
                           y3="3.60267"
                           yFract="0.49743294"
                           z3="5.6621"
                           zFract="0.29424934"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.02829"
                           xFract="0.97041998"
                           y3="3.84567"
                           yFract="0.53098478"
                           z3="7.76153"
                           zFract="0.40335301"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="1.72846"
                           xFract="0.23865437"
                           y3="5.05933"
                           yFract="0.69855896"
                           z3="7.64576"
                           zFract="0.39733665"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.3083"
                           xFract="0.45678827"
                           y3="0.00413"
                           yFract="0.00057024"
                           z3="3.83601"
                           zFract="0.19935067"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="5.26173"
                           xFract="0.72650501"
                           y3="1.61395"
                           yFract="0.22284358"
                           z3="3.69442"
                           zFract="0.19199248"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="3.46201"
                           xFract="0.47801153"
                           y3="1.90636"
                           yFract="0.26321763"
                           z3="5.79467"
                           zFract="0.30113877"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.26353"
                           xFract="0.72675355"
                           y3="0.14008"
                           yFract="0.01934132"
                           z3="5.67784"
                           zFract="0.29506732"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.33701"
                           xFract="0.46075236"
                           y3="7.22423"
                           yFract="0.99747409"
                           z3="7.80372"
                           zFract="0.40554555"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.65337"
                           xFract="0.78058009"
                           y3="1.31317"
                           yFract="0.18131386"
                           z3="8.05446"
                           zFract="0.41857607"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.09409524"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="3.56766"
                           xFract="0.49259899"
                           y3="3.64856"
                           yFract="0.50376913"
                           z3="3.79926"
                           zFract="0.19744083"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="5.33936"
                           xFract="0.73722365"
                           y3="5.63244"
                           yFract="0.77769021"
                           z3="3.65872"
                           zFract="0.19013722"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="3.71214"
                           xFract="0.51254784"
                           y3="5.45354"
                           yFract="0.75298888"
                           z3="5.77224"
                           zFract="0.29997312"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="5.28425"
                           xFract="0.72961443"
                           y3="3.52073"
                           yFract="0.4861192"
                           z3="5.72813"
                           zFract="0.2976808"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="3.79643"
                           xFract="0.52418604"
                           y3="3.4439"
                           yFract="0.47551102"
                           z3="7.54011"
                           zFract="0.3918462"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="5.32145"
                           xFract="0.73475076"
                           y3="5.68609"
                           yFract="0.78509785"
                           z3="7.70591"
                           zFract="0.40046254"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a23" order="S"/>
                     <bond atomRefs2="a2 a14" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a21" order="S"/>
                     <bond atomRefs2="a2 a31" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a6" order="S"/>
                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a14" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a4 a23" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a28" order="S"/>
                     <bond atomRefs2="a5 a26" order="S"/>
                     <bond atomRefs2="a6 a14" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a35" order="S"/>
                     <bond atomRefs2="a6 a18" order="S"/>
                     <bond atomRefs2="a7 a19" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a28" order="S"/>
                     <bond atomRefs2="a7 a38" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a25" order="S"/>
                     <bond atomRefs2="a8 a27" order="S"/>
                     <bond atomRefs2="a9 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a18" order="S"/>
                     <bond atomRefs2="a10 a39" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a14" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a31" order="S"/>
                     <bond atomRefs2="a12 a13" order="S"/>
                     <bond atomRefs2="a12 a33" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a35" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a33" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a34" order="S"/>
                     <bond atomRefs2="a15 a38" order="S"/>
                     <bond atomRefs2="a15 a36" order="S"/>
                     <bond atomRefs2="a16 a33" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a35" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a35" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a40" order="S"/>
                     <bond atomRefs2="a20 a39" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a34" order="S"/>
                     <bond atomRefs2="a23 a34" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a23 a31" order="S"/>
                     <bond atomRefs2="a23 a26" order="S"/>
                     <bond atomRefs2="a24 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a35" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a35" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a38" order="S"/>
                     <bond atomRefs2="a27 a39" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a40" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a31 a34" order="S"/>
                     <bond atomRefs2="a31 a33" order="S"/>
                     <bond atomRefs2="a32 a33" order="S"/>
                     <bond atomRefs2="a32 a34" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a36" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a38" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a40" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                  </bondArray>
                  <formula concise="Cu40">
                     <atomArray count="40" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2541.8399999999997</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3;;;;s8;s2s3;s11;s11s12;s2s3s6s11s12s13;;s13s14;s15;s6s10s16;s7s17;s9s18;s2s4;s21;s2s4s14s21s22;s21s22s23;s4s6s8;s5s23s24s25;s6s8s10s18;s5s7s25s26s27;s9;s7s28;s2s12s14s22s23;s31;s12s14s16s31s32;s15s22s23s31s32s33;s6s14s16s18s26s27s33;s15s33s35;s35s36;s7s15s27s35s37;s10s20s27s37s38;s19s29s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="300"
                            units="nonsi:electronvolt">-142.47323920 -142.45498461 -142.40223070 -142.31712709 -142.20320161 -142.06451435 -141.90634595 -141.73422018 -141.55418722 -141.37300239 -141.19748595 -141.03387867 -140.88806783 -140.76501162 -140.66863062 -140.60129082 -140.56351145 -140.55373320 -140.56832831 -140.60128570 -140.64507149 -140.69010565 -140.72581117 -140.74117415 -140.72536161 -140.66938891 -140.56844171 -140.42148627 -140.23326181 -140.01309540 -139.77416715 -139.53145167 -139.30048931 -139.09519967 -138.92444773 -138.79393797 -138.70581294 -138.65894107 -138.65042577 -138.67631301 -138.73157608 -138.81126781 -138.91074072 -139.02522905 -139.15045877 -139.28241865 -139.41728951 -139.55078787 -139.67932970 -139.80009647 -139.90991862 -140.00633928 -140.08765618 -140.15211943 -140.19886484 -140.22763928 -140.23839612 -140.23126580 -140.20721867 -140.16754739 -140.11407872 -140.04907614 -139.97575918 -139.89730885 -139.81779028 -139.74107608 -139.67113229 -139.61106846 -139.56348884 -139.53079198 -139.51324868 -139.50972321 -139.51753638 -139.53265621 -139.55013444 -139.56512035 -139.57354480 -139.57221804 -139.55993150 -139.53588300 -139.50037702 -139.45519486 -139.40172137 -139.34212192 -139.27833988 -139.21270470 -139.14779573 -139.08621546 -139.03082883 -138.98480385 -138.94978427 -138.92704738 -138.91789767 -138.92175048 -138.93675435 -138.96131124 -138.99323845 -139.03074740 -139.07260101 -139.11750786 -139.16514589 -139.21544168 -139.26779235 -139.32237103 -139.37912162 -139.43749084 -139.49696201 -139.55754684 -139.61905350 -139.68101361 -139.74297959 -139.80453239 -139.86511778 -139.92414255 -139.98106147 -140.03510199 -140.08510192 -140.13123225 -140.17363414 -140.21247192 -140.24812596 -140.28072300 -140.31014920 -140.33756574 -140.36342329 -140.38789352 -140.41084995 -140.43339209 -140.45609477 -140.47924703 -140.50318157 -140.52808877 -140.55421692 -140.58139445 -140.61028477 -140.64085378 -140.67336639 -140.70753960 -140.74261560 -140.77778330 -140.81214239 -140.84509375 -140.87580239 -140.90349239 -140.92682622 -140.94593764 -140.96080550 -140.97117607 -140.97677788 -140.97731741 -140.97259544 -140.96216293 -140.94609881 -140.92428527 -140.89676759 -140.86348059 -140.82449080 -140.77949193 -140.72923112 -140.67405814 -140.61406695 -140.54977621 -140.48233534 -140.41307957 -140.34338509 -140.27500295 -140.20949724 -140.14760637 -140.08955329 -140.03593288 -139.98681000 -139.94173462 -139.90060179 -139.86398010 -139.83256574 -139.80681633 -139.78742678 -139.77531554 -139.77072546 -139.77157784 -139.77435464 -139.77482351 -139.76845787 -139.75173882 -139.72314101 -139.68297721 -139.63512693 -139.58668432 -139.54489597 -139.51658119 -139.50622131 -139.51490348 -139.53993076 -139.57680786 -139.61909173 -139.66130504 -139.69959236 -139.73158350 -139.75662819 -139.77540165 -139.78919833 -139.80056983 -139.81220807 -139.82679336 -139.84668127 -139.87453301 -139.91187853 -139.95990741 -140.01826867 -140.08554281 -140.15925166 -140.23660907 -140.31390183 -140.38878371 -140.45814380 -140.51994325 -140.57333890 -140.61836216 -140.65663055 -140.69001789 -140.72029257 -140.74951495 -140.77907330 -140.81019953 -140.84347876 -140.87966279 -140.91873485 -140.96046193 -141.00395258 -141.04811131 -141.09092946 -141.13023406 -141.16453414 -141.19223181 -141.21170511 -141.22242239 -141.22416643 -141.21730013 -141.20287924 -141.18244263 -141.15747880 -141.12984253 -141.10153483 -141.07419775 -141.04882174 -141.02574149 -141.00460461 -140.98473058 -140.96508906 -140.94360669 -140.91782612 -140.88554093 -140.84448646 -140.79320452 -140.73053804 -140.65619629 -140.57074087 -140.47628614 -140.37483717 -140.26958641 -140.16385048 -140.05980430 -139.95990057 -139.86606167 -139.77900395 -139.69804270 -139.62181469 -139.54897466 -139.47833934 -139.40849002 -139.33815767 -139.26675786 -139.19361417 -139.11923389 -139.04448427 -138.97121669 -138.90275401 -138.84195551 -138.79163824 -138.75558715 -138.73643392 -138.73619458 -138.75574742 -138.79414170 -138.84887368 -138.91658383 -138.99244393 -139.07213120 -139.15155839 -139.22623609 -139.29423473 -139.35424872 -139.40575429 -139.44891327 -139.48477095 -139.51495743 -139.54029523 -139.56115365 -139.57821624 -139.59129268</array>
                     <array dataType="xsd:double"
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                  <scalar id="sc3" title="c" units="nonsi:angstrom">19.242524</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="1.81063"
                        xFract="0.24999986"
                        y3="1.81063"
                        yFract="0.24999986"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="1.81063"
                        yFract="0.24999986"
                        z3="1.81063"
                        zFract="0.09409524"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="1.81063"
                        xFract="0.24999986"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.81063"
                        zFract="0.09409524"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="7.12941"
                        xFract="0.98438196"
                        y3="0.1135"
                        yFract="0.01567133"
                        z3="3.90619"
                        zFract="0.2029978"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="1.73552"
                        xFract="0.23962917"
                        y3="1.98259"
                        yFract="0.27374297"
                        z3="3.8492"
                        zFract="0.20003613"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="7.18887"
                        xFract="0.99259181"
                        y3="1.8671"
                        yFract="0.25779687"
                        z3="6.0070"
                        zFract="0.31217318"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="1.80751"
                        xFract="0.24956907"
                        y3="0.0317"
                        yFract="0.00437693"
                        z3="5.8447"
                        zFract="0.30373874"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="0.67044"
                        xFract="0.09256994"
                        y3="7.14697"
                        yFract="0.98680653"
                        z3="8.14822"
                        zFract="0.42344861"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="1.80373"
                        xFract="0.24904716"
                        y3="2.0632"
                        yFract="0.28487306"
                        z3="7.5332"
                        zFract="0.3914871"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="3.62126"
                        yFract="0.49999972"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="1.81063"
                        xFract="0.24999986"
                        y3="5.43189"
                        yFract="0.74999959"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.43189"
                        yFract="0.74999959"
                        z3="1.81063"
                        zFract="0.09409524"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="1.81063"
                        xFract="0.24999986"
                        y3="3.62126"
                        yFract="0.49999972"
                        z3="1.81063"
                        zFract="0.09409524"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="7.00766"
                        xFract="0.96757153"
                        y3="3.7235"
                        yFract="0.51411635"
                        z3="3.85981"
                        zFract="0.20058751"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="1.8195"
                        xFract="0.25122457"
                        y3="5.36147"
                        yFract="0.74027646"
                        z3="3.74413"
                        zFract="0.19457583"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="7.21456"
                        xFract="0.99613892"
                        y3="5.53336"
                        yFract="0.76400989"
                        z3="5.75834"
                        zFract="0.29925076"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="1.63064"
                        xFract="0.22514803"
                        y3="3.60267"
                        yFract="0.49743294"
                        z3="5.6621"
                        zFract="0.29424934"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="7.02829"
                        xFract="0.97041998"
                        y3="3.84567"
                        yFract="0.53098478"
                        z3="7.76153"
                        zFract="0.40335301"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="1.72846"
                        xFract="0.23865437"
                        y3="5.05933"
                        yFract="0.69855896"
                        z3="7.64576"
                        zFract="0.39733665"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="3.62126"
                        xFract="0.49999972"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="5.43189"
                        xFract="0.74999959"
                        y3="1.81063"
                        yFract="0.24999986"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="3.62126"
                        xFract="0.49999972"
                        y3="1.81063"
                        yFract="0.24999986"
                        z3="1.81063"
                        zFract="0.09409524"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="5.43189"
                        xFract="0.74999959"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.81063"
                        zFract="0.09409524"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="3.3083"
                        xFract="0.45678827"
                        y3="0.00413"
                        yFract="0.00057024"
                        z3="3.83601"
                        zFract="0.19935067"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="5.26173"
                        xFract="0.72650501"
                        y3="1.61395"
                        yFract="0.22284358"
                        z3="3.69442"
                        zFract="0.19199248"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="3.46201"
                        xFract="0.47801153"
                        y3="1.90636"
                        yFract="0.26321763"
                        z3="5.79467"
                        zFract="0.30113877"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="5.26353"
                        xFract="0.72675355"
                        y3="0.14008"
                        yFract="0.01934132"
                        z3="5.67784"
                        zFract="0.29506732"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="3.33701"
                        xFract="0.46075236"
                        y3="7.22423"
                        yFract="0.99747409"
                        z3="7.80372"
                        zFract="0.40554555"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="5.65337"
                        xFract="0.78058009"
                        y3="1.31317"
                        yFract="0.18131386"
                        z3="8.05446"
                        zFract="0.41857607"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="3.62126"
                        xFract="0.49999972"
                        y3="3.62126"
                        yFract="0.49999972"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="5.43189"
                        xFract="0.74999959"
                        y3="5.43189"
                        yFract="0.74999959"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="3.62126"
                        xFract="0.49999972"
                        y3="5.43189"
                        yFract="0.74999959"
                        z3="1.81063"
                        zFract="0.09409524"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="5.43189"
                        xFract="0.74999959"
                        y3="3.62126"
                        yFract="0.49999972"
                        z3="1.81063"
                        zFract="0.09409524"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="3.56766"
                        xFract="0.49259899"
                        y3="3.64856"
                        yFract="0.50376913"
                        z3="3.79926"
                        zFract="0.19744083"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="5.33936"
                        xFract="0.73722365"
                        y3="5.63244"
                        yFract="0.77769021"
                        z3="3.65872"
                        zFract="0.19013722"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="3.71214"
                        xFract="0.51254784"
                        y3="5.45354"
                        yFract="0.75298888"
                        z3="5.77224"
                        zFract="0.29997312"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="5.28425"
                        xFract="0.72961443"
                        y3="3.52073"
                        yFract="0.4861192"
                        z3="5.72813"
                        zFract="0.2976808"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="3.79643"
                        xFract="0.52418604"
                        y3="3.4439"
                        yFract="0.47551102"
                        z3="7.54011"
                        zFract="0.3918462"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="5.32145"
                        xFract="0.73475076"
                        y3="5.68609"
                        yFract="0.78509785"
                        z3="7.70591"
                        zFract="0.40046254"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a35" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a38" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a39" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a35" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a38" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a40" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
               </bondArray>
               <formula concise="Cu40">
                  <atomArray count="40" elementType="Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2541.8399999999997</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/40Cu">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;s3;;;;s8;s2s3;s11;s11s12;s2s3s6s11s12s13;;s13s14;s15;s6s10s16;s7s17;s9s18;s2s4;s21;s2s4s14s21s22;s21s22s23;s4s6s8;s5s23s24s25;s6s8s10s18;s5s7s25s26s27;s9;s7s28;s2s12s14s22s23;s31;s12s14s16s31s32;s15s22s23s31s32s33;s6s14s16s18s26s27s33;s15s33s35;s35s36;s7s15s27s35s37;s10s20s27s37s38;s19s29s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
